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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/SiRNA_doublehelix-36318df1/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SiRNA_doublehelix-36318df1/inputs/seq.fa: 2 curr_seq: _ACAAAUCCUUUAUAACCGGGA_ curr_seq: _CCGGUUAUAAAGGAUUUGUCC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: ACAAAUCCUUUAUAACCGGGA chainId: B, chainSeq: CCGGUUAUAAAGGAUUUGUCC 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 21 nucleotides chain B contains 21 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: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -100.850388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.850388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.850388 (E_RNA) where: Base-Base interactions energy: -2.051 where: short stacking energy: -2.051 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.471 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -227.932564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.932564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.932564 (E_RNA) where: Base-Base interactions energy: -105.273 where: short stacking energy: -91.751 Base-Backbone interact. energy: -0.045 local terms energy: -122.614331 where: bonds (distance) C4'-P energy: -31.362 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -22.435 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: 2 Temperature: 0.950000 Total energy: -236.982750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.982750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.982750 (E_RNA) where: Base-Base interactions energy: -107.124 where: short stacking energy: -105.446 Base-Backbone interact. energy: -0.164 local terms energy: -129.695465 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -36.014 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -201.840683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.840683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840683 (E_RNA) where: Base-Base interactions energy: -91.101 where: short stacking energy: -87.704 Base-Backbone interact. energy: 0.128 local terms energy: -111.708585 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -197.893432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.893432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.893432 (E_RNA) where: Base-Base interactions energy: -82.665 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.012 local terms energy: -115.235063 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -18.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -168.425118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.425118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.425118 (E_RNA) where: Base-Base interactions energy: -61.997 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.188 local terms energy: -106.240000 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -32.821 flat angles C4'-P-C4' energy: -25.601 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -189.480034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.480034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.480034 (E_RNA) where: Base-Base interactions energy: -90.601 where: short stacking energy: -62.841 Base-Backbone interact. energy: -0.097 local terms energy: -99.059182 where: bonds (distance) C4'-P energy: -27.518 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -9.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -162.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.690957 (E_RNA) where: Base-Base interactions energy: -60.614 where: short stacking energy: -58.828 Base-Backbone interact. energy: 3.304 local terms energy: -105.381497 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -12.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -147.621005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.621005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.621005 (E_RNA) where: Base-Base interactions energy: -49.678 where: short stacking energy: -43.242 Base-Backbone interact. energy: -0.577 local terms energy: -97.365875 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -2.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -139.335813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.335813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.335813 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -38.441 Base-Backbone interact. energy: -0.422 local terms energy: -90.218508 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -20.116 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -130.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.953901 (E_RNA) where: Base-Base interactions energy: -48.012 where: short stacking energy: -46.606 Base-Backbone interact. energy: -0.109 local terms energy: -82.832968 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -234.692156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.692156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692156 (E_RNA) where: Base-Base interactions energy: -98.444 where: short stacking energy: -90.241 Base-Backbone interact. energy: 0.459 local terms energy: -136.707371 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -225.069370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.069370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.069370 (E_RNA) where: Base-Base interactions energy: -97.668 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.106 local terms energy: -127.295328 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -26.449 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: 3 Temperature: 1.000000 Total energy: -209.700956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.700956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.700956 (E_RNA) where: Base-Base interactions energy: -94.418 where: short stacking energy: -77.878 Base-Backbone interact. energy: -0.442 local terms energy: -114.841905 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -205.862884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.862884 (E_RNA) where: Base-Base interactions energy: -102.428 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.639 local terms energy: -102.795563 where: bonds (distance) C4'-P energy: -25.249 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -11.766 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -175.197553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.197553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.197553 (E_RNA) where: Base-Base interactions energy: -69.209 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.436 local terms energy: -105.552490 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -1.517 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -156.858404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.858404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.858404 (E_RNA) where: Base-Base interactions energy: -62.935 where: short stacking energy: -54.359 Base-Backbone interact. energy: -0.545 local terms energy: -93.397431 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -164.623142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.623142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.623142 (E_RNA) where: Base-Base interactions energy: -61.989 where: short stacking energy: -56.730 Base-Backbone interact. energy: 1.348 local terms energy: -103.981958 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -145.034963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.034963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.034963 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -36.459 Base-Backbone interact. energy: -1.240 local terms energy: -97.723990 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -1.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -150.869963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.869963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.869963 (E_RNA) where: Base-Base interactions energy: -67.847 where: short stacking energy: -38.014 Base-Backbone interact. energy: -0.946 local terms energy: -82.077102 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: 0.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -134.372935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.372935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.372935 (E_RNA) where: Base-Base interactions energy: -37.681 where: short stacking energy: -33.806 Base-Backbone interact. energy: 0.868 local terms energy: -97.560169 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -298.992124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.992124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.992124 (E_RNA) where: Base-Base interactions energy: -171.358 where: short stacking energy: -100.682 Base-Backbone interact. energy: -0.174 local terms energy: -127.460373 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -22.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -238.757444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.757444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.757444 (E_RNA) where: Base-Base interactions energy: -109.302 where: short stacking energy: -94.259 Base-Backbone interact. energy: 1.072 local terms energy: -130.527365 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -19.353 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: 3 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -263.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.582245 (E_RNA) where: Base-Base interactions energy: -152.465 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.095 local terms energy: -111.021861 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -242.892259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.892259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.892259 (E_RNA) where: Base-Base interactions energy: -132.091 where: short stacking energy: -84.577 Base-Backbone interact. energy: -0.437 local terms energy: -110.364150 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -11.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -233.166369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.166369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.166369 (E_RNA) where: Base-Base interactions energy: -111.477 where: short stacking energy: -71.434 Base-Backbone interact. energy: -0.232 local terms energy: -121.457028 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -183.051718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.051718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051718 (E_RNA) where: Base-Base interactions energy: -88.478 where: short stacking energy: -67.994 Base-Backbone interact. energy: -0.263 local terms energy: -94.311294 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -0.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -167.486692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.486692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.486692 (E_RNA) where: Base-Base interactions energy: -65.660 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.475 local terms energy: -101.351878 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -6.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -165.982363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.982363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.982363 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.272 local terms energy: -94.827480 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -171.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.989783 (E_RNA) where: Base-Base interactions energy: -87.877 where: short stacking energy: -52.403 Base-Backbone interact. energy: 0.678 local terms energy: -84.790496 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -4.287 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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -131.412644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.412644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.412644 (E_RNA) where: Base-Base interactions energy: -55.028 where: short stacking energy: -48.143 Base-Backbone interact. energy: 0.705 local terms energy: -77.089454 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -321.110846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110846 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -94.653 Base-Backbone interact. energy: 1.527 local terms energy: -120.352367 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -279.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.848333 (E_RNA) where: Base-Base interactions energy: -165.598 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.109 local terms energy: -114.141565 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -265.020893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.020893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.020893 (E_RNA) where: Base-Base interactions energy: -148.781 where: short stacking energy: -71.891 Base-Backbone interact. energy: 1.678 local terms energy: -117.918125 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -35.188 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -11.703 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: 4 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -266.928280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.928280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.928280 (E_RNA) where: Base-Base interactions energy: -150.578 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.230 local terms energy: -116.120735 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.457 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: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -242.227416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.227416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.227416 (E_RNA) where: Base-Base interactions energy: -125.080 where: short stacking energy: -78.627 Base-Backbone interact. energy: -0.958 local terms energy: -116.189363 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -22.644 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: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -163.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.984091 (E_RNA) where: Base-Base interactions energy: -66.730 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.656 local terms energy: -96.597700 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -1.750 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: 7, replica: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -207.054015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054015 (E_RNA) where: Base-Base interactions energy: -114.164 where: short stacking energy: -60.157 Base-Backbone interact. energy: 1.860 local terms energy: -94.749991 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -5.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -270.670720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.670720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.670720 (E_RNA) where: Base-Base interactions energy: -175.816 where: short stacking energy: -64.502 Base-Backbone interact. energy: -0.965 local terms energy: -93.888845 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -147.585144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.585144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.585144 (E_RNA) where: Base-Base interactions energy: -66.633 where: short stacking energy: -36.152 Base-Backbone interact. energy: -0.920 local terms energy: -80.031718 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -126.283104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.283104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.283104 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -41.336 Base-Backbone interact. energy: -0.985 local terms energy: -81.884368 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -327.543599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.543599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.543599 (E_RNA) where: Base-Base interactions energy: -194.093 where: short stacking energy: -95.647 Base-Backbone interact. energy: -0.647 local terms energy: -132.803529 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -290.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.038643 (E_RNA) where: Base-Base interactions energy: -172.770 where: short stacking energy: -85.731 Base-Backbone interact. energy: -0.327 local terms energy: -116.940854 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -270.262065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.262065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.262065 (E_RNA) where: Base-Base interactions energy: -154.000 where: short stacking energy: -81.729 Base-Backbone interact. energy: 0.070 local terms energy: -116.332854 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -258.844237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.844237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.844237 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -79.816 Base-Backbone interact. energy: -0.390 local terms energy: -115.666490 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -259.258840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.258840 (E_RNA) where: Base-Base interactions energy: -135.790 where: short stacking energy: -79.593 Base-Backbone interact. energy: -1.044 local terms energy: -122.424761 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -15.109 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: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -177.205677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.205677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.205677 (E_RNA) where: Base-Base interactions energy: -80.788 where: short stacking energy: -27.093 Base-Backbone interact. energy: -0.880 local terms energy: -95.538256 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -1.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -266.353330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.353330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.353330 (E_RNA) where: Base-Base interactions energy: -167.869 where: short stacking energy: -80.091 Base-Backbone interact. energy: -0.537 local terms energy: -97.947042 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -246.920720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.920720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.920720 (E_RNA) where: Base-Base interactions energy: -143.976 where: short stacking energy: -69.760 Base-Backbone interact. energy: -0.270 local terms energy: -102.674746 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -141.619964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.619964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.619964 (E_RNA) where: Base-Base interactions energy: -58.530 where: short stacking energy: -35.479 Base-Backbone interact. energy: -0.900 local terms energy: -82.341491 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -126.510405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.510405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.510405 (E_RNA) where: Base-Base interactions energy: -47.128 where: short stacking energy: -41.076 Base-Backbone interact. energy: -0.474 local terms energy: -78.908143 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -327.299052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.299052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.299052 (E_RNA) where: Base-Base interactions energy: -185.387 where: short stacking energy: -99.241 Base-Backbone interact. energy: -0.139 local terms energy: -141.773300 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -27.115 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -303.524680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.524680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.524680 (E_RNA) where: Base-Base interactions energy: -193.075 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.069 local terms energy: -110.381143 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -9.010 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -263.219847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.219847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.219847 (E_RNA) where: Base-Base interactions energy: -131.632 where: short stacking energy: -85.201 Base-Backbone interact. energy: -0.136 local terms energy: -131.452052 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -308.638361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.638361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.638361 (E_RNA) where: Base-Base interactions energy: -186.471 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.611 local terms energy: -121.556465 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -28.056 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -20.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -266.961312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.961312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.961312 (E_RNA) where: Base-Base interactions energy: -148.682 where: short stacking energy: -79.336 Base-Backbone interact. energy: -0.705 local terms energy: -118.111982 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -19.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -252.678502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.678502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.678502 (E_RNA) where: Base-Base interactions energy: -143.335 where: short stacking energy: -86.383 Base-Backbone interact. energy: -0.205 local terms energy: -109.139026 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -17.989 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: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -180.173795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.173795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.173795 (E_RNA) where: Base-Base interactions energy: -78.498 where: short stacking energy: -54.099 Base-Backbone interact. energy: 1.568 local terms energy: -104.306750 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -291.009067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.009067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.009067 (E_RNA) where: Base-Base interactions energy: -173.341 where: short stacking energy: -79.537 Base-Backbone interact. energy: 1.562 local terms energy: -119.230821 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -21.108 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: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -136.792183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.792183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.792183 (E_RNA) where: Base-Base interactions energy: -45.353 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.216 local terms energy: -91.223353 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -8.437 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: 10, replica: 10 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -142.596653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.596653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.596653 (E_RNA) where: Base-Base interactions energy: -62.559 where: short stacking energy: -35.510 Base-Backbone interact. energy: -1.817 local terms energy: -78.220296 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: 7.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -330.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.656921 (E_RNA) where: Base-Base interactions energy: -204.038 where: short stacking energy: -84.595 Base-Backbone interact. energy: -1.063 local terms energy: -125.555333 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -298.359023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.359023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.359023 (E_RNA) where: Base-Base interactions energy: -191.483 where: short stacking energy: -85.303 Base-Backbone interact. energy: -0.582 local terms energy: -106.293438 where: bonds (distance) C4'-P energy: -29.709 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -15.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -327.607256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607256 (E_RNA) where: Base-Base interactions energy: -201.025 where: short stacking energy: -95.125 Base-Backbone interact. energy: -0.427 local terms energy: -126.155360 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -20.149 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: 4 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -237.136131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.136131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.136131 (E_RNA) where: Base-Base interactions energy: -137.095 where: short stacking energy: -59.152 Base-Backbone interact. energy: -0.271 local terms energy: -99.770229 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -7.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -257.495992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.495992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.495992 (E_RNA) where: Base-Base interactions energy: -135.489 where: short stacking energy: -74.076 Base-Backbone interact. energy: 2.702 local terms energy: -125.067759 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -269.333869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.333869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.333869 (E_RNA) where: Base-Base interactions energy: -154.924 where: short stacking energy: -71.402 Base-Backbone interact. energy: -0.379 local terms energy: -114.030916 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -278.294535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.294535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.294535 (E_RNA) where: Base-Base interactions energy: -164.346 where: short stacking energy: -83.168 Base-Backbone interact. energy: 0.260 local terms energy: -114.594108 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.066 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -167.903003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.903003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.903003 (E_RNA) where: Base-Base interactions energy: -76.969 where: short stacking energy: -39.902 Base-Backbone interact. energy: 1.343 local terms energy: -92.277855 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -152.333637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.333637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.333637 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.383 local terms energy: -85.314229 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -4.189 tors. eta vs tors. theta energy: -6.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -124.682342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.682342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.682342 (E_RNA) where: Base-Base interactions energy: -45.477 where: short stacking energy: -27.700 Base-Backbone interact. energy: -0.235 local terms energy: -78.970301 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: 7.980 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: 9 Temperature: 0.900000 Total energy: -329.867495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.867495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.867495 (E_RNA) where: Base-Base interactions energy: -202.636 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.699 local terms energy: -126.532330 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -21.599 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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -346.957166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.957166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.957166 (E_RNA) where: Base-Base interactions energy: -222.666 where: short stacking energy: -88.907 Base-Backbone interact. energy: -1.875 local terms energy: -122.415747 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -19.155 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.824791 (E_RNA) where: Base-Base interactions energy: -202.435 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.486 local terms energy: -108.903790 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -15.431 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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -290.931343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.931343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.931343 (E_RNA) where: Base-Base interactions energy: -172.304 where: short stacking energy: -85.945 Base-Backbone interact. energy: 0.100 local terms energy: -118.727312 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -17.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -260.502121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.502121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.502121 (E_RNA) where: Base-Base interactions energy: -149.178 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.644 local terms energy: -110.680518 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -287.376224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.376224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.376224 (E_RNA) where: Base-Base interactions energy: -175.836 where: short stacking energy: -66.813 Base-Backbone interact. energy: 0.238 local terms energy: -112.068902 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -311.638078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638078 (E_RNA) where: Base-Base interactions energy: -203.362 where: short stacking energy: -98.498 Base-Backbone interact. energy: -0.171 local terms energy: -108.104827 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -17.956 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: 9 Temperature: 1.250000 Total energy: -162.726241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.726241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.726241 (E_RNA) where: Base-Base interactions energy: -74.205 where: short stacking energy: -50.801 Base-Backbone interact. energy: 2.110 local terms energy: -90.631771 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -9.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -164.938381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.938381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.938381 (E_RNA) where: Base-Base interactions energy: -83.148 where: short stacking energy: -35.701 Base-Backbone interact. energy: 0.540 local terms energy: -82.330482 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -20.218 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: 5.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -121.419728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.419728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.419728 (E_RNA) where: Base-Base interactions energy: -30.331 where: short stacking energy: -28.285 Base-Backbone interact. energy: -0.560 local terms energy: -90.528365 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: 3.730 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: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -391.223664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.223664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.223664 (E_RNA) where: Base-Base interactions energy: -259.432 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.596 local terms energy: -131.195670 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -25.586 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: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -307.243497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.243497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.243497 (E_RNA) where: Base-Base interactions energy: -195.969 where: short stacking energy: -85.176 Base-Backbone interact. energy: 0.314 local terms energy: -111.588207 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -16.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -341.511958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.511958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.511958 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -103.991 Base-Backbone interact. energy: -0.721 local terms energy: -127.192232 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -25.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -303.918273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.918273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.918273 (E_RNA) where: Base-Base interactions energy: -193.510 where: short stacking energy: -88.068 Base-Backbone interact. energy: -1.319 local terms energy: -109.089576 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -361.755113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.755113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.755113 (E_RNA) where: Base-Base interactions energy: -238.637 where: short stacking energy: -104.185 Base-Backbone interact. energy: -1.011 local terms energy: -122.107875 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -29.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -249.108466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.108466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.108466 (E_RNA) where: Base-Base interactions energy: -156.080 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.827 local terms energy: -92.200912 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -286.132286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.132286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.132286 (E_RNA) where: Base-Base interactions energy: -173.762 where: short stacking energy: -82.090 Base-Backbone interact. energy: -0.442 local terms energy: -111.928569 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -13.510 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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -157.224347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.224347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.224347 (E_RNA) where: Base-Base interactions energy: -64.571 where: short stacking energy: -54.258 Base-Backbone interact. energy: 1.754 local terms energy: -94.407314 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -6.204 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: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -134.200841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.200841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.200841 (E_RNA) where: Base-Base interactions energy: -45.638 where: short stacking energy: -41.516 Base-Backbone interact. energy: -1.244 local terms energy: -87.319362 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -14.923 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -191.194073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.194073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.194073 (E_RNA) where: Base-Base interactions energy: -108.777 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.531 local terms energy: -81.886295 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -5.622 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -396.252778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.252778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.252778 (E_RNA) where: Base-Base interactions energy: -259.086 where: short stacking energy: -105.004 Base-Backbone interact. energy: 1.448 local terms energy: -138.614800 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -23.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -367.929699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.929699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.929699 (E_RNA) where: Base-Base interactions energy: -230.707 where: short stacking energy: -106.982 Base-Backbone interact. energy: -0.251 local terms energy: -136.972076 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -30.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -277.943733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.943733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.943733 (E_RNA) where: Base-Base interactions energy: -153.008 where: short stacking energy: -80.277 Base-Backbone interact. energy: -0.197 local terms energy: -124.738619 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -18.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -375.667121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.667121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.667121 (E_RNA) where: Base-Base interactions energy: -247.348 where: short stacking energy: -97.485 Base-Backbone interact. energy: -0.192 local terms energy: -128.127440 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -26.490 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -277.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.302382 (E_RNA) where: Base-Base interactions energy: -166.893 where: short stacking energy: -84.500 Base-Backbone interact. energy: -1.034 local terms energy: -109.375121 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -16.094 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -334.913377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.913377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.913377 (E_RNA) where: Base-Base interactions energy: -223.389 where: short stacking energy: -98.269 Base-Backbone interact. energy: 0.881 local terms energy: -112.404750 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -21.237 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: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -212.194381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.194381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.194381 (E_RNA) where: Base-Base interactions energy: -122.166 where: short stacking energy: -48.731 Base-Backbone interact. energy: -0.458 local terms energy: -89.569930 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -151.845888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.845888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.845888 (E_RNA) where: Base-Base interactions energy: -61.422 where: short stacking energy: -47.460 Base-Backbone interact. energy: 1.685 local terms energy: -92.108643 where: bonds (distance) C4'-P energy: -29.511 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -126.633227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.633227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.633227 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.923 local terms energy: -78.466785 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -123.325440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.325440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.325440 (E_RNA) where: Base-Base interactions energy: -39.324 where: short stacking energy: -28.021 Base-Backbone interact. energy: 0.879 local terms energy: -84.881043 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: 3.637 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: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -420.034125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.034125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.034125 (E_RNA) where: Base-Base interactions energy: -276.877 where: short stacking energy: -121.639 Base-Backbone interact. energy: -0.271 local terms energy: -142.886021 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -33.652 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -368.368755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.368755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.368755 (E_RNA) where: Base-Base interactions energy: -239.928 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.408 local terms energy: -128.032735 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -28.015 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: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -410.709786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.709786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.709786 (E_RNA) where: Base-Base interactions energy: -284.992 where: short stacking energy: -106.112 Base-Backbone interact. energy: -0.076 local terms energy: -125.641759 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -250.211787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.211787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.211787 (E_RNA) where: Base-Base interactions energy: -144.872 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.516 local terms energy: -104.823162 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -34.561 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -7.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -404.688945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.688945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.688945 (E_RNA) where: Base-Base interactions energy: -287.413 where: short stacking energy: -102.418 Base-Backbone interact. energy: -0.174 local terms energy: -117.102238 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -245.124252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.124252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.124252 (E_RNA) where: Base-Base interactions energy: -134.022 where: short stacking energy: -78.749 Base-Backbone interact. energy: 4.179 local terms energy: -115.281645 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -17.700 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: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -219.882247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.882247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.882247 (E_RNA) where: Base-Base interactions energy: -119.889 where: short stacking energy: -69.213 Base-Backbone interact. energy: -0.210 local terms energy: -99.783985 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -3.326 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: 8, replica: 6 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -177.094312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.094312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.094312 (E_RNA) where: Base-Base interactions energy: -76.795 where: short stacking energy: -54.288 Base-Backbone interact. energy: 1.002 local terms energy: -101.301502 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -142.974521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.974521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.974521 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.243 local terms energy: -88.202158 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -133.928920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.928920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.928920 (E_RNA) where: Base-Base interactions energy: -49.919 where: short stacking energy: -32.707 Base-Backbone interact. energy: 0.214 local terms energy: -84.223182 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.010 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: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -425.816551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.816551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.816551 (E_RNA) where: Base-Base interactions energy: -281.809 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.543 local terms energy: -143.464726 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -31.074 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: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -420.812076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.812076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.812076 (E_RNA) where: Base-Base interactions energy: -285.776 where: short stacking energy: -125.256 Base-Backbone interact. energy: -0.195 local terms energy: -134.841577 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -16.736 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: 3, replica: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -367.157962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157962 (E_RNA) where: Base-Base interactions energy: -242.968 where: short stacking energy: -101.691 Base-Backbone interact. energy: -0.508 local terms energy: -123.681896 where: bonds (distance) C4'-P energy: -28.813 bonds (distance) P-C4' energy: -33.760 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -397.716074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.716074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.716074 (E_RNA) where: Base-Base interactions energy: -273.080 where: short stacking energy: -103.195 Base-Backbone interact. energy: -0.506 local terms energy: -124.129486 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -242.503173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.503173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.503173 (E_RNA) where: Base-Base interactions energy: -130.723 where: short stacking energy: -81.671 Base-Backbone interact. energy: -0.614 local terms energy: -111.166191 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -31.801 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -237.446936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.446936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.446936 (E_RNA) where: Base-Base interactions energy: -135.703 where: short stacking energy: -68.520 Base-Backbone interact. energy: -1.291 local terms energy: -100.452564 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -209.921972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.921972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921972 (E_RNA) where: Base-Base interactions energy: -104.287 where: short stacking energy: -58.686 Base-Backbone interact. energy: 0.743 local terms energy: -106.377727 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -7.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -150.920157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.920157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.920157 (E_RNA) where: Base-Base interactions energy: -62.235 where: short stacking energy: -43.193 Base-Backbone interact. energy: 0.353 local terms energy: -89.038121 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: 3.268 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: 13 Temperature: 1.300000 Total energy: -147.463165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.463165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.463165 (E_RNA) where: Base-Base interactions energy: -51.594 where: short stacking energy: -44.523 Base-Backbone interact. energy: 0.374 local terms energy: -96.578308 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -134.142052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.142052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.142052 (E_RNA) where: Base-Base interactions energy: -39.390 where: short stacking energy: -28.088 Base-Backbone interact. energy: -0.028 local terms energy: -94.913366 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -464.023403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.023403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.023403 (E_RNA) where: Base-Base interactions energy: -317.981 where: short stacking energy: -133.094 Base-Backbone interact. energy: -0.628 local terms energy: -145.414479 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -37.326 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: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -424.241022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.241022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.241022 (E_RNA) where: Base-Base interactions energy: -280.150 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.332 local terms energy: -143.759051 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -404.021800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.021800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.021800 (E_RNA) where: Base-Base interactions energy: -270.122 where: short stacking energy: -117.740 Base-Backbone interact. energy: -0.277 local terms energy: -133.660592 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -25.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -331.795506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.795506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.795506 (E_RNA) where: Base-Base interactions energy: -194.835 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.745 local terms energy: -136.215492 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -262.778228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.778228 (E_RNA) where: Base-Base interactions energy: -144.188 where: short stacking energy: -76.770 Base-Backbone interact. energy: 0.227 local terms energy: -118.816638 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -23.927 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: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -231.447385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.447385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.447385 (E_RNA) where: Base-Base interactions energy: -121.571 where: short stacking energy: -66.359 Base-Backbone interact. energy: -1.883 local terms energy: -107.993195 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -13.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -187.747344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.747344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.747344 (E_RNA) where: Base-Base interactions energy: -101.082 where: short stacking energy: -55.486 Base-Backbone interact. energy: 1.415 local terms energy: -88.080287 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -10.929 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: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -145.574385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.574385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.574385 (E_RNA) where: Base-Base interactions energy: -54.545 where: short stacking energy: -39.521 Base-Backbone interact. energy: 0.858 local terms energy: -91.887384 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: 4.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -165.619655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.619655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.619655 (E_RNA) where: Base-Base interactions energy: -87.574 where: short stacking energy: -60.107 Base-Backbone interact. energy: -0.179 local terms energy: -77.924701 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -127.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.529534 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.904 local terms energy: -88.849036 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: 5.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -458.915704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.915704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.915704 (E_RNA) where: Base-Base interactions energy: -320.297 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.625 local terms energy: -137.993844 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -441.751980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.751980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.751980 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -123.363 Base-Backbone interact. energy: -0.059 local terms energy: -139.404798 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -450.165714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.165714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.165714 (E_RNA) where: Base-Base interactions energy: -299.654 where: short stacking energy: -134.739 Base-Backbone interact. energy: -0.215 local terms energy: -150.296536 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -333.132860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.132860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.132860 (E_RNA) where: Base-Base interactions energy: -210.605 where: short stacking energy: -94.731 Base-Backbone interact. energy: -1.511 local terms energy: -121.017426 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -25.988 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: 15 Temperature: 1.100000 Total energy: -283.763158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.763158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.763158 (E_RNA) where: Base-Base interactions energy: -179.620 where: short stacking energy: -85.146 Base-Backbone interact. energy: 0.841 local terms energy: -104.983477 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -13.817 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: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -293.892856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.892856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.892856 (E_RNA) where: Base-Base interactions energy: -180.075 where: short stacking energy: -79.735 Base-Backbone interact. energy: -0.852 local terms energy: -112.965729 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -12.182 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: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -188.175144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.175144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.175144 (E_RNA) where: Base-Base interactions energy: -93.195 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.126 local terms energy: -94.854514 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -150.713794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.713794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.713794 (E_RNA) where: Base-Base interactions energy: -66.839 where: short stacking energy: -37.384 Base-Backbone interact. energy: -0.628 local terms energy: -83.246718 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: 0.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -149.395448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.395448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.395448 (E_RNA) where: Base-Base interactions energy: -66.573 where: short stacking energy: -34.940 Base-Backbone interact. energy: -1.615 local terms energy: -81.207531 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: 4.004 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -139.054216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.054216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.054216 (E_RNA) where: Base-Base interactions energy: -58.302 where: short stacking energy: -40.196 Base-Backbone interact. energy: 0.765 local terms energy: -81.516857 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -2.118 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: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -466.486091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.486091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486091 (E_RNA) where: Base-Base interactions energy: -328.293 where: short stacking energy: -121.509 Base-Backbone interact. energy: -0.434 local terms energy: -137.759261 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -449.482647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.482647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.482647 (E_RNA) where: Base-Base interactions energy: -310.704 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.485 local terms energy: -138.293407 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -448.717842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.717842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.717842 (E_RNA) where: Base-Base interactions energy: -310.783 where: short stacking energy: -115.459 Base-Backbone interact. energy: -0.200 local terms energy: -137.734152 where: bonds (distance) C4'-P energy: -26.290 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -312.849605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849605 (E_RNA) where: Base-Base interactions energy: -195.405 where: short stacking energy: -91.414 Base-Backbone interact. energy: -1.681 local terms energy: -115.764074 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.849 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: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -305.504909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.504909 (E_RNA) where: Base-Base interactions energy: -199.087 where: short stacking energy: -86.765 Base-Backbone interact. energy: -0.312 local terms energy: -106.105460 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -291.598747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.598747 (E_RNA) where: Base-Base interactions energy: -178.245 where: short stacking energy: -87.651 Base-Backbone interact. energy: -0.097 local terms energy: -113.256771 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -186.888750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.888750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.888750 (E_RNA) where: Base-Base interactions energy: -84.976 where: short stacking energy: -49.492 Base-Backbone interact. energy: -0.288 local terms energy: -102.230406 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -10.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -152.240803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.240803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.240803 (E_RNA) where: Base-Base interactions energy: -64.334 where: short stacking energy: -40.522 Base-Backbone interact. energy: 0.467 local terms energy: -88.373826 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -140.835689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.835689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.835689 (E_RNA) where: Base-Base interactions energy: -65.059 where: short stacking energy: -40.922 Base-Backbone interact. energy: 0.448 local terms energy: -76.225183 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -124.252666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.252666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.252666 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -40.393 Base-Backbone interact. energy: -0.399 local terms energy: -81.825065 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -0.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -478.357155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.357155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.357155 (E_RNA) where: Base-Base interactions energy: -338.672 where: short stacking energy: -140.301 Base-Backbone interact. energy: -0.098 local terms energy: -140.023684 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -513.148407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.148407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.148407 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.478 local terms energy: -152.041883 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -40.358 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: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -462.236720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.236720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.236720 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -134.457 Base-Backbone interact. energy: -0.299 local terms energy: -134.499357 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -330.361448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.361448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.361448 (E_RNA) where: Base-Base interactions energy: -203.134 where: short stacking energy: -97.707 Base-Backbone interact. energy: -1.027 local terms energy: -126.200195 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -28.509 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: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -280.936250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.936250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.936250 (E_RNA) where: Base-Base interactions energy: -184.578 where: short stacking energy: -76.279 Base-Backbone interact. energy: -0.458 local terms energy: -95.899904 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -311.341521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.341521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.341521 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -84.543 Base-Backbone interact. energy: -1.512 local terms energy: -111.933342 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -18.144 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: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -150.959328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.959328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.959328 (E_RNA) where: Base-Base interactions energy: -61.019 where: short stacking energy: -41.808 Base-Backbone interact. energy: 0.337 local terms energy: -90.276766 where: bonds (distance) C4'-P energy: -27.012 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -173.494230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.494230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.494230 (E_RNA) where: Base-Base interactions energy: -88.840 where: short stacking energy: -53.769 Base-Backbone interact. energy: 0.946 local terms energy: -86.376944 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -136.358040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.358040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.358040 (E_RNA) where: Base-Base interactions energy: -42.196 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.370 local terms energy: -94.232829 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: 5.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -132.804397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.804397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.804397 (E_RNA) where: Base-Base interactions energy: -48.186 where: short stacking energy: -40.960 Base-Backbone interact. energy: -1.231 local terms energy: -83.387156 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -22.021 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -1.595 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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -536.198635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.198635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.198635 (E_RNA) where: Base-Base interactions energy: -384.059 where: short stacking energy: -149.539 Base-Backbone interact. energy: -0.014 local terms energy: -152.126305 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -22.812 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: 2, replica: 1 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -478.501516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.501516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.501516 (E_RNA) where: Base-Base interactions energy: -335.439 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.035 local terms energy: -143.027551 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -452.566272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.566272 (E_RNA) where: Base-Base interactions energy: -313.766 where: short stacking energy: -128.103 Base-Backbone interact. energy: -0.379 local terms energy: -138.421172 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -31.812 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -34.267 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -339.533234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.533234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.533234 (E_RNA) where: Base-Base interactions energy: -207.811 where: short stacking energy: -103.849 Base-Backbone interact. energy: -0.041 local terms energy: -131.681146 where: bonds (distance) C4'-P energy: -31.969 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -30.515 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: 18 Temperature: 1.100000 Total energy: -311.279572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279572 (E_RNA) where: Base-Base interactions energy: -191.230 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.056 local terms energy: -119.993750 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -250.163071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.163071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.163071 (E_RNA) where: Base-Base interactions energy: -155.870 where: short stacking energy: -68.592 Base-Backbone interact. energy: 0.272 local terms energy: -94.565118 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -155.396148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.396148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.396148 (E_RNA) where: Base-Base interactions energy: -71.147 where: short stacking energy: -60.668 Base-Backbone interact. energy: 0.668 local terms energy: -84.917127 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 0.846 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: 8, replica: 4 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -134.870795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.870795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.870795 (E_RNA) where: Base-Base interactions energy: -46.482 where: short stacking energy: -33.691 Base-Backbone interact. energy: -0.329 local terms energy: -88.059767 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: 4.725 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: 10 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -126.636693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.636693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.636693 (E_RNA) where: Base-Base interactions energy: -38.430 where: short stacking energy: -30.896 Base-Backbone interact. energy: 0.014 local terms energy: -88.220534 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -124.406345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.406345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.406345 (E_RNA) where: Base-Base interactions energy: -51.179 where: short stacking energy: -49.244 Base-Backbone interact. energy: -0.870 local terms energy: -72.356459 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.259 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: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -544.592341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.592341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.592341 (E_RNA) where: Base-Base interactions energy: -389.916 where: short stacking energy: -157.429 Base-Backbone interact. energy: -1.102 local terms energy: -153.575000 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -46.279 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: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -467.827103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.827103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.827103 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -126.969 Base-Backbone interact. energy: -0.418 local terms energy: -130.675297 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -470.730191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.730191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.730191 (E_RNA) where: Base-Base interactions energy: -334.446 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.020 local terms energy: -136.263979 where: bonds (distance) C4'-P energy: -29.624 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -35.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -360.655889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.655889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.655889 (E_RNA) where: Base-Base interactions energy: -229.276 where: short stacking energy: -116.968 Base-Backbone interact. energy: -0.272 local terms energy: -131.107538 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -30.777 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: 8 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -314.839593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.839593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.839593 (E_RNA) where: Base-Base interactions energy: -217.906 where: short stacking energy: -96.366 Base-Backbone interact. energy: -0.120 local terms energy: -96.813542 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -20.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -274.210148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.210148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.210148 (E_RNA) where: Base-Base interactions energy: -171.784 where: short stacking energy: -80.538 Base-Backbone interact. energy: 0.486 local terms energy: -102.912466 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -184.329216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.329216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.329216 (E_RNA) where: Base-Base interactions energy: -88.818 where: short stacking energy: -62.256 Base-Backbone interact. energy: -1.115 local terms energy: -94.396100 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -151.348245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.348245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.348245 (E_RNA) where: Base-Base interactions energy: -63.549 where: short stacking energy: -41.879 Base-Backbone interact. energy: 0.523 local terms energy: -88.322038 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -128.970378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.970378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.970378 (E_RNA) where: Base-Base interactions energy: -43.761 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.372 local terms energy: -84.837012 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: 3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -124.364987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.364987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.364987 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -35.582 Base-Backbone interact. energy: 3.388 local terms energy: -82.491672 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -540.248753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.248753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.248753 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -154.053 Base-Backbone interact. energy: -1.031 local terms energy: -159.413991 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -455.437472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.437472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.437472 (E_RNA) where: Base-Base interactions energy: -311.475 where: short stacking energy: -118.903 Base-Backbone interact. energy: -0.160 local terms energy: -143.803075 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -488.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.605666 (E_RNA) where: Base-Base interactions energy: -347.601 where: short stacking energy: -131.250 Base-Backbone interact. energy: -0.014 local terms energy: -141.898028 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -328.324870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.324870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.324870 (E_RNA) where: Base-Base interactions energy: -226.245 where: short stacking energy: -80.521 Base-Backbone interact. energy: -0.502 local terms energy: -101.578354 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -21.094 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: 5, replica: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -359.104000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.104000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.104000 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -108.727 Base-Backbone interact. energy: -0.054 local terms energy: -132.552498 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -33.839 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: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -293.625809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.625809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625809 (E_RNA) where: Base-Base interactions energy: -183.329 where: short stacking energy: -82.250 Base-Backbone interact. energy: -0.793 local terms energy: -109.503648 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -18.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -167.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.596036 (E_RNA) where: Base-Base interactions energy: -60.455 where: short stacking energy: -51.738 Base-Backbone interact. energy: 0.575 local terms energy: -107.716124 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -6.877 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: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -198.000453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.000453 (E_RNA) where: Base-Base interactions energy: -108.131 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.274 local terms energy: -90.403005 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -137.288768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.288768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.288768 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -34.834 Base-Backbone interact. energy: -0.484 local terms energy: -97.327208 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: 2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -130.482313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.482313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.482313 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -38.698 Base-Backbone interact. energy: 0.095 local terms energy: -88.917232 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -538.505094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.505094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.505094 (E_RNA) where: Base-Base interactions energy: -382.894 where: short stacking energy: -150.982 Base-Backbone interact. energy: -1.289 local terms energy: -154.321537 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -46.991 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: 1 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -494.899527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.899527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.899527 (E_RNA) where: Base-Base interactions energy: -353.601 where: short stacking energy: -124.611 Base-Backbone interact. energy: -0.049 local terms energy: -141.441008 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -40.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -487.372660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.372660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.372660 (E_RNA) where: Base-Base interactions energy: -342.200 where: short stacking energy: -136.798 Base-Backbone interact. energy: -0.044 local terms energy: -145.128146 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -31.681 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -43.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -367.301906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301906 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.043 local terms energy: -125.658526 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -326.063581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.063581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.063581 (E_RNA) where: Base-Base interactions energy: -208.434 where: short stacking energy: -94.349 Base-Backbone interact. energy: -2.029 local terms energy: -115.600877 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -265.187978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.187978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.187978 (E_RNA) where: Base-Base interactions energy: -161.564 where: short stacking energy: -67.334 Base-Backbone interact. energy: -1.106 local terms energy: -102.542709 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -189.963157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.963157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.963157 (E_RNA) where: Base-Base interactions energy: -98.342 where: short stacking energy: -44.212 Base-Backbone interact. energy: -1.225 local terms energy: -90.396596 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -0.601 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: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -149.794746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.794746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.794746 (E_RNA) where: Base-Base interactions energy: -49.558 where: short stacking energy: -42.754 Base-Backbone interact. energy: -2.050 local terms energy: -98.187291 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -4.051 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: 9 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -200.289849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.289849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.289849 (E_RNA) where: Base-Base interactions energy: -94.657 where: short stacking energy: -62.088 Base-Backbone interact. energy: 0.610 local terms energy: -106.242745 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -132.472475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.472475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.472475 (E_RNA) where: Base-Base interactions energy: -46.800 where: short stacking energy: -43.584 Base-Backbone interact. energy: -0.320 local terms energy: -85.352042 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -543.919628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.919628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.919628 (E_RNA) where: Base-Base interactions energy: -381.479 where: short stacking energy: -145.876 Base-Backbone interact. energy: 0.098 local terms energy: -162.538425 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -30.186 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -506.768732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.768732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.768732 (E_RNA) where: Base-Base interactions energy: -360.858 where: short stacking energy: -131.400 Base-Backbone interact. energy: -0.051 local terms energy: -145.860216 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -518.817875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.817875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.817875 (E_RNA) where: Base-Base interactions energy: -368.006 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.513 local terms energy: -150.299043 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -40.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -390.354381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.354381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.354381 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -122.808 Base-Backbone interact. energy: 1.137 local terms energy: -133.560544 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -321.827629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.827629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.827629 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -91.491 Base-Backbone interact. energy: 0.615 local terms energy: -108.891489 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -13.933 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: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -320.764704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.764704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.764704 (E_RNA) where: Base-Base interactions energy: -210.926 where: short stacking energy: -87.237 Base-Backbone interact. energy: -1.458 local terms energy: -108.380470 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -18.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -246.254116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.254116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.254116 (E_RNA) where: Base-Base interactions energy: -161.187 where: short stacking energy: -76.309 Base-Backbone interact. energy: -0.759 local terms energy: -85.286463 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -9.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -147.827067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.827067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.827067 (E_RNA) where: Base-Base interactions energy: -60.908 where: short stacking energy: -29.835 Base-Backbone interact. energy: 0.226 local terms energy: -87.425708 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: 1.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -192.000409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.000409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.000409 (E_RNA) where: Base-Base interactions energy: -104.885 where: short stacking energy: -44.499 Base-Backbone interact. energy: -0.451 local terms energy: -86.664513 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -2.386 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: 4 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -127.812209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.812209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.812209 (E_RNA) where: Base-Base interactions energy: -40.844 where: short stacking energy: -40.844 Base-Backbone interact. energy: -0.424 local terms energy: -90.470277 where: bonds (distance) C4'-P energy: -30.226 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: 1.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.926 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -537.957676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.957676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957676 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -146.267 Base-Backbone interact. energy: -0.006 local terms energy: -158.681803 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -42.760 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: 2, replica: 1 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -499.671473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.671473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.671473 (E_RNA) where: Base-Base interactions energy: -353.223 where: short stacking energy: -147.890 Base-Backbone interact. energy: -0.109 local terms energy: -146.339233 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -524.489234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.489234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489234 (E_RNA) where: Base-Base interactions energy: -384.518 where: short stacking energy: -149.623 Base-Backbone interact. energy: -0.045 local terms energy: -139.925725 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -42.709 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -375.791598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.791598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.791598 (E_RNA) where: Base-Base interactions energy: -243.408 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.353 local terms energy: -132.031046 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -374.016761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016761 (E_RNA) where: Base-Base interactions energy: -252.938 where: short stacking energy: -114.244 Base-Backbone interact. energy: 0.944 local terms energy: -122.022327 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -320.508093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.508093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.508093 (E_RNA) where: Base-Base interactions energy: -204.471 where: short stacking energy: -81.092 Base-Backbone interact. energy: -1.044 local terms energy: -114.993913 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -250.936221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.936221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.936221 (E_RNA) where: Base-Base interactions energy: -144.780 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.457 local terms energy: -105.699195 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -11.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -186.707138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.707138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.707138 (E_RNA) where: Base-Base interactions energy: -114.942 where: short stacking energy: -59.028 Base-Backbone interact. energy: -0.894 local terms energy: -71.543190 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: 1.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -139.559982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.559982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.559982 (E_RNA) where: Base-Base interactions energy: -50.054 where: short stacking energy: -26.630 Base-Backbone interact. energy: 1.499 local terms energy: -91.004971 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -132.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.093596 (E_RNA) where: Base-Base interactions energy: -35.482 where: short stacking energy: -20.816 Base-Backbone interact. energy: -0.411 local terms energy: -96.200642 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -0.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -538.175152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.175152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175152 (E_RNA) where: Base-Base interactions energy: -389.542 where: short stacking energy: -146.291 Base-Backbone interact. energy: -0.073 local terms energy: -148.559481 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -505.303099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.303099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.303099 (E_RNA) where: Base-Base interactions energy: -355.440 where: short stacking energy: -139.476 Base-Backbone interact. energy: 0.548 local terms energy: -150.557935 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -537.227936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227936 (E_RNA) where: Base-Base interactions energy: -389.610 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.006 local terms energy: -147.611992 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -46.686 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: 8 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -393.416004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.416004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.416004 (E_RNA) where: Base-Base interactions energy: -254.068 where: short stacking energy: -134.009 Base-Backbone interact. energy: -0.069 local terms energy: -139.278771 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -42.093 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: 2 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -378.135851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.135851 (E_RNA) where: Base-Base interactions energy: -237.889 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.349 local terms energy: -139.898299 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -31.032 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: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -321.219863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219863 (E_RNA) where: Base-Base interactions energy: -209.984 where: short stacking energy: -97.373 Base-Backbone interact. energy: -0.568 local terms energy: -110.667817 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -22.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -243.118242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118242 (E_RNA) where: Base-Base interactions energy: -142.043 where: short stacking energy: -66.270 Base-Backbone interact. energy: -0.810 local terms energy: -100.265124 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -154.550506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.550506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.550506 (E_RNA) where: Base-Base interactions energy: -68.445 where: short stacking energy: -40.011 Base-Backbone interact. energy: -0.588 local terms energy: -85.517570 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -0.883 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: 24 Temperature: 1.300000 Total energy: -150.774674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.774674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.774674 (E_RNA) where: Base-Base interactions energy: -57.745 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.632 local terms energy: -92.631479 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -6.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -123.989570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.989570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.989570 (E_RNA) where: Base-Base interactions energy: -50.856 where: short stacking energy: -37.867 Base-Backbone interact. energy: -0.188 local terms energy: -72.946522 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: 4.921 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: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -533.641851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641851 (E_RNA) where: Base-Base interactions energy: -377.330 where: short stacking energy: -143.319 Base-Backbone interact. energy: -0.039 local terms energy: -156.272497 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -42.375 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: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -539.003579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.003579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.003579 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -150.841 Base-Backbone interact. energy: -0.013 local terms energy: -147.653744 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -45.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -496.324464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.324464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.324464 (E_RNA) where: Base-Base interactions energy: -348.693 where: short stacking energy: -136.861 Base-Backbone interact. energy: -1.171 local terms energy: -146.460422 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -29.993 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -386.764669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.764669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.764669 (E_RNA) where: Base-Base interactions energy: -251.594 where: short stacking energy: -129.562 Base-Backbone interact. energy: -0.550 local terms energy: -134.621329 where: bonds (distance) C4'-P energy: -31.450 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -362.829149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.829149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.829149 (E_RNA) where: Base-Base interactions energy: -244.178 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.491 local terms energy: -118.159939 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -18.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -316.654584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.654584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.654584 (E_RNA) where: Base-Base interactions energy: -192.101 where: short stacking energy: -84.055 Base-Backbone interact. energy: 0.842 local terms energy: -125.396126 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -239.625744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.625744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.625744 (E_RNA) where: Base-Base interactions energy: -130.847 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.818 local terms energy: -108.347659 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -149.270066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.270066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.270066 (E_RNA) where: Base-Base interactions energy: -65.756 where: short stacking energy: -37.422 Base-Backbone interact. energy: -0.424 local terms energy: -83.992620 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -151.521834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.521834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.521834 (E_RNA) where: Base-Base interactions energy: -79.094 where: short stacking energy: -49.001 Base-Backbone interact. energy: 0.161 local terms energy: -72.588681 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: 5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -131.873859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.873859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.873859 (E_RNA) where: Base-Base interactions energy: -53.481 where: short stacking energy: -38.222 Base-Backbone interact. energy: 0.434 local terms energy: -79.099985 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: 0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -541.442819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.442819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.442819 (E_RNA) where: Base-Base interactions energy: -387.341 where: short stacking energy: -148.021 Base-Backbone interact. energy: -0.045 local terms energy: -154.057429 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -525.673377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.673377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.673377 (E_RNA) where: Base-Base interactions energy: -376.561 where: short stacking energy: -144.806 Base-Backbone interact. energy: -0.562 local terms energy: -148.550537 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -42.583 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: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -518.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.250653 (E_RNA) where: Base-Base interactions energy: -374.214 where: short stacking energy: -137.556 Base-Backbone interact. energy: 0.102 local terms energy: -144.138687 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -41.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -370.365708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.365708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.365708 (E_RNA) where: Base-Base interactions energy: -235.564 where: short stacking energy: -112.054 Base-Backbone interact. energy: -0.279 local terms energy: -134.522568 where: bonds (distance) C4'-P energy: -26.674 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -31.392 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: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -354.271410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.271410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.271410 (E_RNA) where: Base-Base interactions energy: -232.592 where: short stacking energy: -82.621 Base-Backbone interact. energy: -0.263 local terms energy: -121.416336 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -23.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -312.230502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.230502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.230502 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.902 local terms energy: -116.456305 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -241.169705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.169705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.169705 (E_RNA) where: Base-Base interactions energy: -133.628 where: short stacking energy: -80.304 Base-Backbone interact. energy: -0.714 local terms energy: -106.827617 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -14.511 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: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -168.822543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.822543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.822543 (E_RNA) where: Base-Base interactions energy: -72.617 where: short stacking energy: -30.233 Base-Backbone interact. energy: -0.094 local terms energy: -96.111573 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -132.032698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.032698 (E_RNA) where: Base-Base interactions energy: -47.703 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.827 local terms energy: -83.503312 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 6.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -136.798566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.798566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.798566 (E_RNA) where: Base-Base interactions energy: -52.054 where: short stacking energy: -33.478 Base-Backbone interact. energy: -0.376 local terms energy: -84.368573 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -538.825979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.825979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.825979 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.001 local terms energy: -159.035500 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -22.797 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -544.217276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.217276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.217276 (E_RNA) where: Base-Base interactions energy: -386.686 where: short stacking energy: -150.671 Base-Backbone interact. energy: -0.110 local terms energy: -157.421982 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -515.027843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.027843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.027843 (E_RNA) where: Base-Base interactions energy: -367.493 where: short stacking energy: -141.151 Base-Backbone interact. energy: -0.290 local terms energy: -147.244779 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -43.585 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: 8 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -379.502227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.502227 (E_RNA) where: Base-Base interactions energy: -244.469 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.016 local terms energy: -135.544410 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -26.162 tors. eta vs tors. theta energy: -33.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -361.994557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.994557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.994557 (E_RNA) where: Base-Base interactions energy: -240.447 where: short stacking energy: -92.950 Base-Backbone interact. energy: 0.101 local terms energy: -121.648196 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -261.976327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.976327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.976327 (E_RNA) where: Base-Base interactions energy: -156.328 where: short stacking energy: -77.884 Base-Backbone interact. energy: 2.686 local terms energy: -108.553539 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -15.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -302.874136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.874136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.874136 (E_RNA) where: Base-Base interactions energy: -208.504 where: short stacking energy: -88.283 Base-Backbone interact. energy: 0.151 local terms energy: -94.521022 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -17.261 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -151.994341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.994341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.994341 (E_RNA) where: Base-Base interactions energy: -58.637 where: short stacking energy: -36.487 Base-Backbone interact. energy: -3.212 local terms energy: -90.826729 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: 0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -167.311374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.311374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.311374 (E_RNA) where: Base-Base interactions energy: -88.224 where: short stacking energy: -37.231 Base-Backbone interact. energy: -0.407 local terms energy: -78.680924 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: 0.090 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: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -133.045830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.045830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.045830 (E_RNA) where: Base-Base interactions energy: -47.559 where: short stacking energy: -32.682 Base-Backbone interact. energy: 0.221 local terms energy: -85.744153 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: 6.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -555.968197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.968197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.968197 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.043 local terms energy: -162.791649 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -34.957 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -47.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -522.227256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.227256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.227256 (E_RNA) where: Base-Base interactions energy: -379.125 where: short stacking energy: -146.928 Base-Backbone interact. energy: 0.022 local terms energy: -143.124773 where: bonds (distance) C4'-P energy: -34.879 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -40.691 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: 28 Temperature: 1.000000 Total energy: -522.466085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.466085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.466085 (E_RNA) where: Base-Base interactions energy: -365.666 where: short stacking energy: -147.780 Base-Backbone interact. energy: -0.701 local terms energy: -156.099215 where: bonds (distance) C4'-P energy: -28.304 bonds (distance) P-C4' energy: -29.003 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -371.967042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.967042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.967042 (E_RNA) where: Base-Base interactions energy: -244.259 where: short stacking energy: -111.915 Base-Backbone interact. energy: 0.015 local terms energy: -127.723197 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -368.613224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.613224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.613224 (E_RNA) where: Base-Base interactions energy: -261.133 where: short stacking energy: -84.069 Base-Backbone interact. energy: 1.226 local terms energy: -108.721909 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -258.135557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.135557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.135557 (E_RNA) where: Base-Base interactions energy: -156.794 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.892 local terms energy: -100.591349 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -6.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -314.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.469098 (E_RNA) where: Base-Base interactions energy: -205.769 where: short stacking energy: -80.926 Base-Backbone interact. energy: -1.699 local terms energy: -107.139346 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -129.591343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.591343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.591343 (E_RNA) where: Base-Base interactions energy: -49.478 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.412 local terms energy: -79.701315 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -177.701544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.701544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.701544 (E_RNA) where: Base-Base interactions energy: -90.075 where: short stacking energy: -59.550 Base-Backbone interact. energy: -0.553 local terms energy: -87.072723 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -132.320668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.320668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.320668 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -40.920 Base-Backbone interact. energy: 1.830 local terms energy: -87.288470 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -554.905703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.905703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.905703 (E_RNA) where: Base-Base interactions energy: -394.715 where: short stacking energy: -152.589 Base-Backbone interact. energy: -0.045 local terms energy: -160.146499 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -31.746 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -45.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -536.375962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.375962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.375962 (E_RNA) where: Base-Base interactions energy: -383.738 where: short stacking energy: -148.301 Base-Backbone interact. energy: -0.287 local terms energy: -152.350589 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -29.566 flat angles C4'-P-C4' energy: -33.824 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -45.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -522.079868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.079868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079868 (E_RNA) where: Base-Base interactions energy: -367.444 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.033 local terms energy: -154.602921 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -41.811 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: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -355.194251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.194251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.194251 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -87.928 Base-Backbone interact. energy: 0.236 local terms energy: -100.412896 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -26.913 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -360.445759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.445759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.445759 (E_RNA) where: Base-Base interactions energy: -229.532 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.884 local terms energy: -130.029725 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -30.670 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: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -324.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.461291 (E_RNA) where: Base-Base interactions energy: -210.711 where: short stacking energy: -83.079 Base-Backbone interact. energy: 0.602 local terms energy: -114.351556 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -229.542114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.542114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.542114 (E_RNA) where: Base-Base interactions energy: -130.186 where: short stacking energy: -59.377 Base-Backbone interact. energy: 0.210 local terms energy: -99.566438 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -18.517 tors. eta vs tors. theta energy: -18.029 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -193.343324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.343324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.343324 (E_RNA) where: Base-Base interactions energy: -101.752 where: short stacking energy: -59.125 Base-Backbone interact. energy: -0.572 local terms energy: -91.388201 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -126.244985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.244985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.244985 (E_RNA) where: Base-Base interactions energy: -36.499 where: short stacking energy: -31.489 Base-Backbone interact. energy: -0.568 local terms energy: -89.178407 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -0.323 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: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -124.236615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.236615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.236615 (E_RNA) where: Base-Base interactions energy: -38.854 where: short stacking energy: -35.071 Base-Backbone interact. energy: -1.052 local terms energy: -84.330514 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: 8.790 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: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -530.265128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.265128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.265128 (E_RNA) where: Base-Base interactions energy: -380.051 where: short stacking energy: -146.630 Base-Backbone interact. energy: -0.388 local terms energy: -149.826003 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -37.842 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: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -552.422392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.422392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.422392 (E_RNA) where: Base-Base interactions energy: -397.299 where: short stacking energy: -153.955 Base-Backbone interact. energy: -0.030 local terms energy: -155.146525 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -31.123 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -43.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -532.397932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.397932 (E_RNA) where: Base-Base interactions energy: -390.323 where: short stacking energy: -151.662 Base-Backbone interact. energy: -0.010 local terms energy: -142.065121 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -383.431431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.431431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.431431 (E_RNA) where: Base-Base interactions energy: -264.187 where: short stacking energy: -99.523 Base-Backbone interact. energy: 0.035 local terms energy: -119.280057 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -21.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -381.330743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.330743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.330743 (E_RNA) where: Base-Base interactions energy: -256.167 where: short stacking energy: -98.605 Base-Backbone interact. energy: -0.571 local terms energy: -124.947907 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -307.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.150210 (E_RNA) where: Base-Base interactions energy: -196.954 where: short stacking energy: -87.349 Base-Backbone interact. energy: -0.750 local terms energy: -109.445667 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -162.552330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.552330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.552330 (E_RNA) where: Base-Base interactions energy: -67.666 where: short stacking energy: -47.135 Base-Backbone interact. energy: -0.619 local terms energy: -94.266922 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -226.749992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.749992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.749992 (E_RNA) where: Base-Base interactions energy: -139.859 where: short stacking energy: -61.799 Base-Backbone interact. energy: -0.699 local terms energy: -86.191346 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -123.793753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.793753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.793753 (E_RNA) where: Base-Base interactions energy: -34.721 where: short stacking energy: -30.838 Base-Backbone interact. energy: -1.271 local terms energy: -87.801882 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: 2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -136.314191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.314191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.314191 (E_RNA) where: Base-Base interactions energy: -51.270 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.570 local terms energy: -84.474851 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -2.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -539.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421119 (E_RNA) where: Base-Base interactions energy: -376.879 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.096 local terms energy: -162.446090 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -25.187 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -562.180599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.180599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.180599 (E_RNA) where: Base-Base interactions energy: -404.780 where: short stacking energy: -160.380 Base-Backbone interact. energy: -0.005 local terms energy: -157.395480 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -30.637 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -548.891623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.891623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.891623 (E_RNA) where: Base-Base interactions energy: -387.355 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.028 local terms energy: -161.508762 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -401.291816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.291816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.291816 (E_RNA) where: Base-Base interactions energy: -273.136 where: short stacking energy: -105.941 Base-Backbone interact. energy: -0.293 local terms energy: -127.863160 where: bonds (distance) C4'-P energy: -27.401 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -25.700 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: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -365.551889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.551889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.551889 (E_RNA) where: Base-Base interactions energy: -258.122 where: short stacking energy: -96.617 Base-Backbone interact. energy: -0.806 local terms energy: -106.623983 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -20.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -340.352360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.352360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.352360 (E_RNA) where: Base-Base interactions energy: -205.564 where: short stacking energy: -95.027 Base-Backbone interact. energy: -1.021 local terms energy: -133.767611 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -32.215 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -169.082739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.082739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.082739 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -39.449 Base-Backbone interact. energy: -0.739 local terms energy: -96.223713 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -32.121 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -201.092799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.092799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.092799 (E_RNA) where: Base-Base interactions energy: -110.486 where: short stacking energy: -51.037 Base-Backbone interact. energy: 0.261 local terms energy: -90.868111 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -3.865 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: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -150.237829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.237829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.237829 (E_RNA) where: Base-Base interactions energy: -73.521 where: short stacking energy: -51.388 Base-Backbone interact. energy: 0.285 local terms energy: -77.001653 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -6.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -125.193476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.193476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.193476 (E_RNA) where: Base-Base interactions energy: -45.646 where: short stacking energy: -26.319 Base-Backbone interact. energy: -0.557 local terms energy: -78.990478 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 8.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -562.679217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.679217 (E_RNA) where: Base-Base interactions energy: -396.878 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.003 local terms energy: -165.797482 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -48.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -523.832935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.832935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.832935 (E_RNA) where: Base-Base interactions energy: -378.137 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.329 local terms energy: -145.366795 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -32.195 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -39.493 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: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -556.470741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.470741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.470741 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.005 local terms energy: -156.283172 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -47.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -422.337395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.337395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.337395 (E_RNA) where: Base-Base interactions energy: -288.519 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.671 local terms energy: -133.147789 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -26.378 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -406.550139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.550139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.550139 (E_RNA) where: Base-Base interactions energy: -277.979 where: short stacking energy: -118.539 Base-Backbone interact. energy: -0.338 local terms energy: -128.233524 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -361.050583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.050583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050583 (E_RNA) where: Base-Base interactions energy: -225.821 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.309 local terms energy: -134.921087 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -37.636 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: 10 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -198.040665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.040665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.040665 (E_RNA) where: Base-Base interactions energy: -102.775 where: short stacking energy: -57.105 Base-Backbone interact. energy: 0.695 local terms energy: -95.961178 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -18.128 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: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -158.823037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.823037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.823037 (E_RNA) where: Base-Base interactions energy: -69.961 where: short stacking energy: -51.600 Base-Backbone interact. energy: -0.484 local terms energy: -88.378269 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -10.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -168.016738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.016738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.016738 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -45.772 Base-Backbone interact. energy: 0.221 local terms energy: -96.335068 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -116.601043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.601043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.601043 (E_RNA) where: Base-Base interactions energy: -25.180 where: short stacking energy: -24.873 Base-Backbone interact. energy: -0.039 local terms energy: -91.382482 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: 7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -568.612606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.612606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.612606 (E_RNA) where: Base-Base interactions energy: -409.920 where: short stacking energy: -160.274 Base-Backbone interact. energy: -0.009 local terms energy: -158.682851 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -23.840 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: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -569.495197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.495197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.495197 (E_RNA) where: Base-Base interactions energy: -405.728 where: short stacking energy: -162.965 Base-Backbone interact. energy: -0.001 local terms energy: -163.766183 where: bonds (distance) C4'-P energy: -31.151 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -49.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -520.536146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.536146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.536146 (E_RNA) where: Base-Base interactions energy: -373.229 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.464 local terms energy: -146.843208 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -42.457 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: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -430.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.681108 (E_RNA) where: Base-Base interactions energy: -295.222 where: short stacking energy: -128.228 Base-Backbone interact. energy: -0.989 local terms energy: -134.470664 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -31.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -399.851456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.851456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.851456 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -105.197 Base-Backbone interact. energy: 0.980 local terms energy: -134.326715 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -323.181712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.181712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.181712 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -75.316 Base-Backbone interact. energy: -0.750 local terms energy: -125.249459 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -193.687395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.687395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.687395 (E_RNA) where: Base-Base interactions energy: -100.649 where: short stacking energy: -65.262 Base-Backbone interact. energy: -0.400 local terms energy: -92.637987 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -12.209 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: 4 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -218.090292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.090292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.090292 (E_RNA) where: Base-Base interactions energy: -114.144 where: short stacking energy: -69.050 Base-Backbone interact. energy: -1.312 local terms energy: -102.634002 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -12.899 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: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -143.511860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.511860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.511860 (E_RNA) where: Base-Base interactions energy: -62.188 where: short stacking energy: -39.457 Base-Backbone interact. energy: 0.830 local terms energy: -82.153652 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -131.105028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.105028 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -42.185 Base-Backbone interact. energy: -1.098 local terms energy: -74.875565 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: 0.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -567.018021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.018021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.018021 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -167.786 Base-Backbone interact. energy: -0.123 local terms energy: -157.316482 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -50.424 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: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -562.676448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.676448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.676448 (E_RNA) where: Base-Base interactions energy: -401.167 where: short stacking energy: -161.439 Base-Backbone interact. energy: -0.018 local terms energy: -161.492205 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -533.935418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.935418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.935418 (E_RNA) where: Base-Base interactions energy: -377.095 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.620 local terms energy: -156.219929 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -46.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -446.721349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.721349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.721349 (E_RNA) where: Base-Base interactions energy: -311.198 where: short stacking energy: -125.253 Base-Backbone interact. energy: -0.083 local terms energy: -135.440184 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -345.144985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.144985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.144985 (E_RNA) where: Base-Base interactions energy: -225.725 where: short stacking energy: -90.462 Base-Backbone interact. energy: -1.458 local terms energy: -117.961872 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -365.136448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.136448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.136448 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.296 local terms energy: -114.483491 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -227.143307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.143307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.143307 (E_RNA) where: Base-Base interactions energy: -122.461 where: short stacking energy: -68.526 Base-Backbone interact. energy: 0.670 local terms energy: -105.781660 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -257.552062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.552062 (E_RNA) where: Base-Base interactions energy: -156.963 where: short stacking energy: -68.181 Base-Backbone interact. energy: -0.406 local terms energy: -101.006981 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -17.525 tors. eta vs tors. theta energy: -11.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -148.659249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.659249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.659249 (E_RNA) where: Base-Base interactions energy: -55.374 where: short stacking energy: -44.388 Base-Backbone interact. energy: 0.007 local terms energy: -93.361435 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -7.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -151.260293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.260293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.260293 (E_RNA) where: Base-Base interactions energy: -69.007 where: short stacking energy: -34.880 Base-Backbone interact. energy: -0.916 local terms energy: -81.337169 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: 9.432 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: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -566.431708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.431708 (E_RNA) where: Base-Base interactions energy: -402.500 where: short stacking energy: -158.481 Base-Backbone interact. energy: -0.001 local terms energy: -163.931084 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -568.941479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.941479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.941479 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.122 local terms energy: -166.765801 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -515.053413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.053413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053413 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -140.275 Base-Backbone interact. energy: -0.727 local terms energy: -155.355467 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -24.910 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: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -447.357564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.357564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.357564 (E_RNA) where: Base-Base interactions energy: -333.087 where: short stacking energy: -132.612 Base-Backbone interact. energy: 0.665 local terms energy: -114.936167 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -26.394 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -345.908453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.908453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.908453 (E_RNA) where: Base-Base interactions energy: -226.683 where: short stacking energy: -99.452 Base-Backbone interact. energy: -0.466 local terms energy: -118.760138 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.779 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -29.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -371.582249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.582249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.582249 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -99.472 Base-Backbone interact. energy: 0.224 local terms energy: -112.081271 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.426 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: 4 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -259.299671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.299671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.299671 (E_RNA) where: Base-Base interactions energy: -164.526 where: short stacking energy: -85.236 Base-Backbone interact. energy: -0.370 local terms energy: -94.404048 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -261.573655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.573655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.573655 (E_RNA) where: Base-Base interactions energy: -161.782 where: short stacking energy: -70.307 Base-Backbone interact. energy: -0.235 local terms energy: -99.556779 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -13.329 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: 35 Temperature: 1.300000 Total energy: -125.842140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.842140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.842140 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -37.510 Base-Backbone interact. energy: 0.686 local terms energy: -87.719859 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -146.779548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.779548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.779548 (E_RNA) where: Base-Base interactions energy: -72.413 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.454 local terms energy: -73.912497 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -4.994 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -572.213680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.213680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.213680 (E_RNA) where: Base-Base interactions energy: -405.481 where: short stacking energy: -160.417 Base-Backbone interact. energy: -0.006 local terms energy: -166.726493 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -559.811649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.811649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.811649 (E_RNA) where: Base-Base interactions energy: -399.022 where: short stacking energy: -159.648 Base-Backbone interact. energy: -0.179 local terms energy: -160.611106 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -50.663 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: 1 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -544.887590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.887590 (E_RNA) where: Base-Base interactions energy: -391.530 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.143 local terms energy: -153.214632 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -47.646 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: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -466.353726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.353726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.353726 (E_RNA) where: Base-Base interactions energy: -323.223 where: short stacking energy: -127.754 Base-Backbone interact. energy: -1.472 local terms energy: -141.658669 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -37.293 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: 8 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -347.030868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.030868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.030868 (E_RNA) where: Base-Base interactions energy: -227.346 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.113 local terms energy: -119.572444 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -23.821 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -338.074536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.074536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.074536 (E_RNA) where: Base-Base interactions energy: -228.874 where: short stacking energy: -97.023 Base-Backbone interact. energy: -0.292 local terms energy: -108.908186 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -286.989392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.989392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.989392 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -99.570 Base-Backbone interact. energy: 2.186 local terms energy: -103.153161 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -21.836 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: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -240.628550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.628550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.628550 (E_RNA) where: Base-Base interactions energy: -137.401 where: short stacking energy: -64.408 Base-Backbone interact. energy: 0.432 local terms energy: -103.709866 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -165.985185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.985185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.985185 (E_RNA) where: Base-Base interactions energy: -76.545 where: short stacking energy: -32.709 Base-Backbone interact. energy: -1.651 local terms energy: -88.831862 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: 4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -133.390219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.390219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.390219 (E_RNA) where: Base-Base interactions energy: -50.459 where: short stacking energy: -27.812 Base-Backbone interact. energy: -1.406 local terms energy: -81.525852 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: 10.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -571.028922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.028922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.028922 (E_RNA) where: Base-Base interactions energy: -408.874 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -162.587000 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -553.116104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.116104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.116104 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -155.322 Base-Backbone interact. energy: -0.009 local terms energy: -156.475895 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.015 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: 1 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -556.877643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.877643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.877643 (E_RNA) where: Base-Base interactions energy: -400.704 where: short stacking energy: -157.731 Base-Backbone interact. energy: -0.009 local terms energy: -156.165094 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -30.356 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -453.128184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.128184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.128184 (E_RNA) where: Base-Base interactions energy: -320.821 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.473 local terms energy: -131.834049 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -21.193 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: 5, replica: 8 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -329.877386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.877386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.877386 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.485 local terms energy: -106.322914 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -364.346157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.346157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.346157 (E_RNA) where: Base-Base interactions energy: -251.030 where: short stacking energy: -96.481 Base-Backbone interact. energy: -0.285 local terms energy: -113.031681 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -24.622 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -283.015540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.015540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.015540 (E_RNA) where: Base-Base interactions energy: -174.153 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.237 local terms energy: -108.626345 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -14.380 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: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -243.191972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.191972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.191972 (E_RNA) where: Base-Base interactions energy: -161.375 where: short stacking energy: -62.815 Base-Backbone interact. energy: -1.589 local terms energy: -80.228027 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -9.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -140.022761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.022761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.022761 (E_RNA) where: Base-Base interactions energy: -63.593 where: short stacking energy: -29.731 Base-Backbone interact. energy: -0.650 local terms energy: -75.779922 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: 8.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -137.097993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.097993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.097993 (E_RNA) where: Base-Base interactions energy: -65.540 where: short stacking energy: -37.101 Base-Backbone interact. energy: 0.817 local terms energy: -72.481102 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: 7.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -566.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.307041 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.126 local terms energy: -162.587759 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -49.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -560.483900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.483900 (E_RNA) where: Base-Base interactions energy: -402.851 where: short stacking energy: -159.730 Base-Backbone interact. energy: -0.001 local terms energy: -157.632180 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -26.246 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: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -556.360815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.360815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.360815 (E_RNA) where: Base-Base interactions energy: -398.823 where: short stacking energy: -151.231 Base-Backbone interact. energy: 0.376 local terms energy: -157.914020 where: bonds (distance) C4'-P energy: -28.027 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -26.935 tors. eta vs tors. theta energy: -49.191 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: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -451.368827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.368827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.368827 (E_RNA) where: Base-Base interactions energy: -323.779 where: short stacking energy: -129.582 Base-Backbone interact. energy: 1.234 local terms energy: -128.823521 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -377.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.203240 (E_RNA) where: Base-Base interactions energy: -244.014 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.443 local terms energy: -132.746517 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -22.921 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: 38 Temperature: 1.150000 Total energy: -333.855973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.855973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.855973 (E_RNA) where: Base-Base interactions energy: -226.329 where: short stacking energy: -108.196 Base-Backbone interact. energy: -0.961 local terms energy: -106.566726 where: bonds (distance) C4'-P energy: -11.112 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -282.540906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.540906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.540906 (E_RNA) where: Base-Base interactions energy: -168.416 where: short stacking energy: -89.420 Base-Backbone interact. energy: -0.558 local terms energy: -113.566558 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -25.043 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -225.459795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.459795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.459795 (E_RNA) where: Base-Base interactions energy: -143.077 where: short stacking energy: -61.983 Base-Backbone interact. energy: -0.697 local terms energy: -81.686586 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -13.559 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: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -128.211378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.211378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.211378 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -33.823 Base-Backbone interact. energy: -0.886 local terms energy: -79.763742 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -8.755 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -123.098511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.098511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.098511 (E_RNA) where: Base-Base interactions energy: -56.207 where: short stacking energy: -30.584 Base-Backbone interact. energy: -0.330 local terms energy: -66.668489 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: 8.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -570.004014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.004014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.004014 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -163.135 Base-Backbone interact. energy: -0.001 local terms energy: -163.821861 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -35.320 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -567.294256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.294256 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.290 local terms energy: -165.810771 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.908 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -560.987691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.987691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987691 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.009 local terms energy: -157.905061 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -49.333 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: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -462.406165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.406165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.406165 (E_RNA) where: Base-Base interactions energy: -321.680 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.410 local terms energy: -140.315923 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -22.944 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: 5, replica: 2 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -382.914309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.914309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.914309 (E_RNA) where: Base-Base interactions energy: -260.492 where: short stacking energy: -112.737 Base-Backbone interact. energy: 0.120 local terms energy: -122.542389 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -24.830 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: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -269.703821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.703821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.703821 (E_RNA) where: Base-Base interactions energy: -157.274 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.271 local terms energy: -112.159100 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -336.293106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.293106 (E_RNA) where: Base-Base interactions energy: -216.411 where: short stacking energy: -94.138 Base-Backbone interact. energy: -0.651 local terms energy: -119.231562 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -256.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.723178 (E_RNA) where: Base-Base interactions energy: -148.347 where: short stacking energy: -76.454 Base-Backbone interact. energy: -0.443 local terms energy: -107.933377 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -9.636 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: 39 Temperature: 1.300000 Total energy: -140.537910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.537910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.537910 (E_RNA) where: Base-Base interactions energy: -57.407 where: short stacking energy: -45.870 Base-Backbone interact. energy: 0.194 local terms energy: -83.334116 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -127.621401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.621401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.621401 (E_RNA) where: Base-Base interactions energy: -44.135 where: short stacking energy: -20.648 Base-Backbone interact. energy: -1.528 local terms energy: -81.958126 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: 8.573 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: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -569.768474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.768474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.768474 (E_RNA) where: Base-Base interactions energy: -413.411 where: short stacking energy: -169.364 Base-Backbone interact. energy: -0.157 local terms energy: -156.200821 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -559.986832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.986832 (E_RNA) where: Base-Base interactions energy: -402.006 where: short stacking energy: -158.630 Base-Backbone interact. energy: -0.001 local terms energy: -157.979517 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -549.161610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.161610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.161610 (E_RNA) where: Base-Base interactions energy: -398.750 where: short stacking energy: -159.494 Base-Backbone interact. energy: -0.633 local terms energy: -149.778317 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -46.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -456.285603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.285603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.285603 (E_RNA) where: Base-Base interactions energy: -310.814 where: short stacking energy: -136.151 Base-Backbone interact. energy: -0.180 local terms energy: -145.290843 where: bonds (distance) C4'-P energy: -30.183 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -395.839526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.839526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.839526 (E_RNA) where: Base-Base interactions energy: -264.913 where: short stacking energy: -105.981 Base-Backbone interact. energy: -0.020 local terms energy: -130.906169 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -295.175348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.175348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.175348 (E_RNA) where: Base-Base interactions energy: -189.558 where: short stacking energy: -84.132 Base-Backbone interact. energy: 0.455 local terms energy: -106.072756 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -16.353 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: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -319.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.840441 (E_RNA) where: Base-Base interactions energy: -213.623 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.897 local terms energy: -105.320148 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -232.081203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.081203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.081203 (E_RNA) where: Base-Base interactions energy: -139.903 where: short stacking energy: -72.664 Base-Backbone interact. energy: -0.215 local terms energy: -91.963810 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -13.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -123.759888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.759888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.759888 (E_RNA) where: Base-Base interactions energy: -51.607 where: short stacking energy: -40.813 Base-Backbone interact. energy: -0.536 local terms energy: -73.137004 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: 6.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -131.183091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.183091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.183091 (E_RNA) where: Base-Base interactions energy: -39.720 where: short stacking energy: -34.070 Base-Backbone interact. energy: -0.734 local terms energy: -90.728607 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: 6.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -575.765545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.765545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.765545 (E_RNA) where: Base-Base interactions energy: -407.784 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.003 local terms energy: -167.979231 where: bonds (distance) C4'-P energy: -30.245 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -564.555047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.555047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.555047 (E_RNA) where: Base-Base interactions energy: -404.396 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.004 local terms energy: -160.155169 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -51.188 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: 1 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -550.383633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.383633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.383633 (E_RNA) where: Base-Base interactions energy: -385.111 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.000 local terms energy: -165.272275 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -455.718480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.718480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.718480 (E_RNA) where: Base-Base interactions energy: -316.363 where: short stacking energy: -131.563 Base-Backbone interact. energy: 1.048 local terms energy: -140.403048 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -32.533 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -394.433131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.433131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.433131 (E_RNA) where: Base-Base interactions energy: -268.315 where: short stacking energy: -109.341 Base-Backbone interact. energy: -0.166 local terms energy: -125.952209 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -320.548597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.548597 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -94.488 Base-Backbone interact. energy: -0.266 local terms energy: -109.404402 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -291.561090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.561090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.561090 (E_RNA) where: Base-Base interactions energy: -187.562 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.839 local terms energy: -103.160074 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -10.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -250.826212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.826212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.826212 (E_RNA) where: Base-Base interactions energy: -147.368 where: short stacking energy: -64.689 Base-Backbone interact. energy: -1.444 local terms energy: -102.014737 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -11.371 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -132.071565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.071565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.071565 (E_RNA) where: Base-Base interactions energy: -42.207 where: short stacking energy: -33.286 Base-Backbone interact. energy: -0.357 local terms energy: -89.506782 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -134.149819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.149819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.149819 (E_RNA) where: Base-Base interactions energy: -45.045 where: short stacking energy: -45.045 Base-Backbone interact. energy: -0.089 local terms energy: -89.015751 where: bonds (distance) C4'-P energy: -19.997 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -6.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -575.005459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.005459 (E_RNA) where: Base-Base interactions energy: -412.708 where: short stacking energy: -166.871 Base-Backbone interact. energy: -0.156 local terms energy: -162.141039 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -557.214201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.214201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.214201 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -164.583 Base-Backbone interact. energy: -0.051 local terms energy: -157.779341 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -542.674630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.674630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.674630 (E_RNA) where: Base-Base interactions energy: -382.697 where: short stacking energy: -144.266 Base-Backbone interact. energy: -0.123 local terms energy: -159.854468 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -49.039 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: 3 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -445.843966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.843966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.843966 (E_RNA) where: Base-Base interactions energy: -301.908 where: short stacking energy: -127.705 Base-Backbone interact. energy: -0.937 local terms energy: -142.999383 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -21.788 tors. eta vs tors. theta energy: -38.919 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: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -387.552069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.552069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.552069 (E_RNA) where: Base-Base interactions energy: -268.461 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.859 local terms energy: -118.232782 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -22.154 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: 8 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -312.607626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.607626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.607626 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.530 local terms energy: -120.310701 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -31.229 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: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -259.296234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.296234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.296234 (E_RNA) where: Base-Base interactions energy: -158.542 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.568 local terms energy: -101.951988 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -7.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -280.923621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.923621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.923621 (E_RNA) where: Base-Base interactions energy: -163.935 where: short stacking energy: -88.079 Base-Backbone interact. energy: -1.745 local terms energy: -115.243041 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -149.299150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.299150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.299150 (E_RNA) where: Base-Base interactions energy: -64.803 where: short stacking energy: -35.909 Base-Backbone interact. energy: 0.095 local terms energy: -87.216208 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: 10.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -121.152255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.152255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.152255 (E_RNA) where: Base-Base interactions energy: -42.035 where: short stacking energy: -41.022 Base-Backbone interact. energy: -0.699 local terms energy: -78.418083 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -20.145 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: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -567.730324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.730324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.730324 (E_RNA) where: Base-Base interactions energy: -397.240 where: short stacking energy: -159.323 Base-Backbone interact. energy: -0.001 local terms energy: -170.489060 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -33.412 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -51.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -561.138093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.138093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.138093 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -161.689 Base-Backbone interact. energy: -0.242 local terms energy: -154.126884 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -48.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -546.963897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.963897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.963897 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.053 local terms energy: -151.947272 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -28.533 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -480.126666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.126666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.126666 (E_RNA) where: Base-Base interactions energy: -338.512 where: short stacking energy: -136.578 Base-Backbone interact. energy: -1.096 local terms energy: -140.519057 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -387.597571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597571 (E_RNA) where: Base-Base interactions energy: -273.708 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.401 local terms energy: -113.488311 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -279.902137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.902137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.902137 (E_RNA) where: Base-Base interactions energy: -173.929 where: short stacking energy: -67.049 Base-Backbone interact. energy: -0.398 local terms energy: -105.662478 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -334.794668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.794668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.794668 (E_RNA) where: Base-Base interactions energy: -212.257 where: short stacking energy: -91.023 Base-Backbone interact. energy: -1.521 local terms energy: -121.017362 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -257.235898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.235898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.235898 (E_RNA) where: Base-Base interactions energy: -152.657 where: short stacking energy: -68.889 Base-Backbone interact. energy: -0.865 local terms energy: -103.713953 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -134.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.684981 (E_RNA) where: Base-Base interactions energy: -54.311 where: short stacking energy: -38.688 Base-Backbone interact. energy: -0.163 local terms energy: -80.210598 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: 2.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -142.124183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.124183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.124183 (E_RNA) where: Base-Base interactions energy: -62.844 where: short stacking energy: -41.207 Base-Backbone interact. energy: 2.917 local terms energy: -84.723751 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.527 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -574.620365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.620365 (E_RNA) where: Base-Base interactions energy: -404.137 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.174 local terms energy: -170.309521 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -563.241633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.241633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.241633 (E_RNA) where: Base-Base interactions energy: -399.601 where: short stacking energy: -158.611 Base-Backbone interact. energy: -0.124 local terms energy: -163.516885 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -51.584 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: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -560.937504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.937504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.937504 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.244 local terms energy: -155.397516 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.075 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: 3 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -479.855760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.855760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.855760 (E_RNA) where: Base-Base interactions energy: -339.681 where: short stacking energy: -142.812 Base-Backbone interact. energy: 0.056 local terms energy: -140.231202 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -34.201 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: 2 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -375.911620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911620 (E_RNA) where: Base-Base interactions energy: -260.701 where: short stacking energy: -97.183 Base-Backbone interact. energy: -0.477 local terms energy: -114.733951 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -15.153 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: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -279.450892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.450892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.450892 (E_RNA) where: Base-Base interactions energy: -173.992 where: short stacking energy: -90.947 Base-Backbone interact. energy: -0.987 local terms energy: -104.472153 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -21.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -321.961475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.961475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.961475 (E_RNA) where: Base-Base interactions energy: -205.832 where: short stacking energy: -79.030 Base-Backbone interact. energy: 0.554 local terms energy: -116.683179 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -19.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -182.424972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.424972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.424972 (E_RNA) where: Base-Base interactions energy: -87.290 where: short stacking energy: -47.873 Base-Backbone interact. energy: -0.936 local terms energy: -94.198958 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -10.528 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: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -134.685142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.685142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.685142 (E_RNA) where: Base-Base interactions energy: -71.093 where: short stacking energy: -38.426 Base-Backbone interact. energy: -0.537 local terms energy: -64.077420 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 5.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -140.970458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.970458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.970458 (E_RNA) where: Base-Base interactions energy: -47.130 where: short stacking energy: -43.727 Base-Backbone interact. energy: 0.673 local terms energy: -94.513218 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -565.560237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.560237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.560237 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -155.948 Base-Backbone interact. energy: -0.001 local terms energy: -171.586993 where: bonds (distance) C4'-P energy: -30.337 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -558.383800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.383800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.383800 (E_RNA) where: Base-Base interactions energy: -399.119 where: short stacking energy: -156.563 Base-Backbone interact. energy: -0.651 local terms energy: -158.613386 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -46.933 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -550.624414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624414 (E_RNA) where: Base-Base interactions energy: -391.931 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.010 local terms energy: -158.683140 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -469.009501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.009501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.009501 (E_RNA) where: Base-Base interactions energy: -333.905 where: short stacking energy: -127.938 Base-Backbone interact. energy: -1.067 local terms energy: -134.037024 where: bonds (distance) C4'-P energy: -25.514 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -18.608 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: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -400.838356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.838356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.838356 (E_RNA) where: Base-Base interactions energy: -275.887 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.866 local terms energy: -124.085877 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -23.237 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: 45 Temperature: 1.150000 Total energy: -360.606549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.606549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.606549 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -101.978 Base-Backbone interact. energy: 1.816 local terms energy: -122.197022 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -32.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -299.854465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.854465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.854465 (E_RNA) where: Base-Base interactions energy: -194.698 where: short stacking energy: -80.780 Base-Backbone interact. energy: -0.001 local terms energy: -105.155229 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -151.045129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.045129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.045129 (E_RNA) where: Base-Base interactions energy: -51.525 where: short stacking energy: -49.849 Base-Backbone interact. energy: -1.240 local terms energy: -98.494339 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -139.914762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.914762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.914762 (E_RNA) where: Base-Base interactions energy: -66.089 where: short stacking energy: -43.157 Base-Backbone interact. energy: 5.274 local terms energy: -79.100452 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: 0.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -124.261418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.261418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.261418 (E_RNA) where: Base-Base interactions energy: -46.354 where: short stacking energy: -34.112 Base-Backbone interact. energy: -0.959 local terms energy: -76.948388 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: 5.808 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: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -569.007807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.007807 (E_RNA) where: Base-Base interactions energy: -404.727 where: short stacking energy: -157.332 Base-Backbone interact. energy: -0.002 local terms energy: -164.279126 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -29.922 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -550.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.808362 (E_RNA) where: Base-Base interactions energy: -398.190 where: short stacking energy: -156.465 Base-Backbone interact. energy: -0.195 local terms energy: -152.423335 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -558.978435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.978435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.978435 (E_RNA) where: Base-Base interactions energy: -400.427 where: short stacking energy: -157.738 Base-Backbone interact. energy: -0.241 local terms energy: -158.310473 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.093 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -453.605467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.605467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.605467 (E_RNA) where: Base-Base interactions energy: -323.742 where: short stacking energy: -125.782 Base-Backbone interact. energy: -0.457 local terms energy: -129.406462 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -21.868 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -365.002608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.002608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.002608 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -105.840 Base-Backbone interact. energy: 0.615 local terms energy: -123.457228 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -388.470436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.470436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470436 (E_RNA) where: Base-Base interactions energy: -282.806 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.274 local terms energy: -105.390207 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -26.796 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: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -329.820627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.820627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.820627 (E_RNA) where: Base-Base interactions energy: -218.187 where: short stacking energy: -78.609 Base-Backbone interact. energy: -1.621 local terms energy: -110.012327 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -21.840 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -148.893852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.893852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.893852 (E_RNA) where: Base-Base interactions energy: -57.885 where: short stacking energy: -42.471 Base-Backbone interact. energy: -1.747 local terms energy: -89.261426 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -171.886628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.886628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.886628 (E_RNA) where: Base-Base interactions energy: -76.765 where: short stacking energy: -53.899 Base-Backbone interact. energy: 0.486 local terms energy: -95.607701 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -3.850 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -139.237459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.237459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.237459 (E_RNA) where: Base-Base interactions energy: -60.501 where: short stacking energy: -33.957 Base-Backbone interact. energy: 0.326 local terms energy: -79.062448 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -4.390 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: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -568.248255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248255 (E_RNA) where: Base-Base interactions energy: -410.881 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.000 local terms energy: -157.366711 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -569.220544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220544 (E_RNA) where: Base-Base interactions energy: -407.596 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.047 local terms energy: -161.577067 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -548.897681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.897681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.897681 (E_RNA) where: Base-Base interactions energy: -397.435 where: short stacking energy: -162.999 Base-Backbone interact. energy: -0.017 local terms energy: -151.445401 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -466.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.203063 (E_RNA) where: Base-Base interactions energy: -334.610 where: short stacking energy: -125.310 Base-Backbone interact. energy: -0.466 local terms energy: -131.127715 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.252 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: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -353.134981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.134981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.134981 (E_RNA) where: Base-Base interactions energy: -224.695 where: short stacking energy: -106.514 Base-Backbone interact. energy: -0.679 local terms energy: -128.155555 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -370.025295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025295 (E_RNA) where: Base-Base interactions energy: -239.027 where: short stacking energy: -108.803 Base-Backbone interact. energy: -0.554 local terms energy: -130.444234 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -32.424 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -357.563815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.563815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.563815 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -96.946 Base-Backbone interact. energy: -0.686 local terms energy: -129.546352 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -150.830300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.830300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.830300 (E_RNA) where: Base-Base interactions energy: -55.924 where: short stacking energy: -44.422 Base-Backbone interact. energy: -0.203 local terms energy: -94.703271 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.183 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -145.671961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.671961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.671961 (E_RNA) where: Base-Base interactions energy: -51.914 where: short stacking energy: -47.115 Base-Backbone interact. energy: -1.460 local terms energy: -92.298458 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -120.165387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.165387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.165387 (E_RNA) where: Base-Base interactions energy: -57.698 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.759 local terms energy: -61.708396 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: 0.108 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -575.345607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.345607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345607 (E_RNA) where: Base-Base interactions energy: -404.689 where: short stacking energy: -164.304 Base-Backbone interact. energy: -0.005 local terms energy: -170.672545 where: bonds (distance) C4'-P energy: -30.561 bonds (distance) P-C4' energy: -33.026 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -550.777632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.777632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.777632 (E_RNA) where: Base-Base interactions energy: -391.391 where: short stacking energy: -154.313 Base-Backbone interact. energy: -0.610 local terms energy: -158.776304 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -45.404 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: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -556.564830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.564830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.564830 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.243 local terms energy: -154.415942 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -46.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -475.869813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.869813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.869813 (E_RNA) where: Base-Base interactions energy: -325.539 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.566 local terms energy: -149.764303 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -23.447 tors. eta vs tors. theta energy: -34.113 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: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -442.672028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.672028 (E_RNA) where: Base-Base interactions energy: -297.191 where: short stacking energy: -127.689 Base-Backbone interact. energy: -0.827 local terms energy: -144.653967 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.190 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -34.882 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -345.341213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.341213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.341213 (E_RNA) where: Base-Base interactions energy: -216.713 where: short stacking energy: -103.491 Base-Backbone interact. energy: 0.747 local terms energy: -131.362791 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -31.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -341.441835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441835 (E_RNA) where: Base-Base interactions energy: -234.336 where: short stacking energy: -85.179 Base-Backbone interact. energy: -1.305 local terms energy: -105.800113 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -7.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -165.482581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.482581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.482581 (E_RNA) where: Base-Base interactions energy: -60.701 where: short stacking energy: -52.862 Base-Backbone interact. energy: -0.470 local terms energy: -104.524093 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -30.595 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -146.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.566811 (E_RNA) where: Base-Base interactions energy: -61.704 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.342 local terms energy: -84.520862 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -0.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -134.307471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.307471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.307471 (E_RNA) where: Base-Base interactions energy: -49.613 where: short stacking energy: -36.236 Base-Backbone interact. energy: 3.784 local terms energy: -89.455628 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -565.452171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.452171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.452171 (E_RNA) where: Base-Base interactions energy: -398.576 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.047 local terms energy: -166.829502 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -47.611 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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -569.548769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.548769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.548769 (E_RNA) where: Base-Base interactions energy: -404.104 where: short stacking energy: -162.128 Base-Backbone interact. energy: -0.041 local terms energy: -165.403435 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -28.897 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -553.463424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463424 (E_RNA) where: Base-Base interactions energy: -398.495 where: short stacking energy: -158.929 Base-Backbone interact. energy: -0.027 local terms energy: -154.941439 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -46.182 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -483.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.424525 (E_RNA) where: Base-Base interactions energy: -345.614 where: short stacking energy: -134.792 Base-Backbone interact. energy: -0.484 local terms energy: -137.327181 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -39.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -434.023957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.023957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.023957 (E_RNA) where: Base-Base interactions energy: -297.996 where: short stacking energy: -111.841 Base-Backbone interact. energy: -1.480 local terms energy: -134.547688 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -30.121 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: 2 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -313.633683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.633683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.633683 (E_RNA) where: Base-Base interactions energy: -191.968 where: short stacking energy: -65.763 Base-Backbone interact. energy: -0.306 local terms energy: -121.451908 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -15.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -314.084833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.084833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.084833 (E_RNA) where: Base-Base interactions energy: -200.206 where: short stacking energy: -87.613 Base-Backbone interact. energy: -1.800 local terms energy: -112.077910 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -169.274971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.274971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.274971 (E_RNA) where: Base-Base interactions energy: -83.773 where: short stacking energy: -47.288 Base-Backbone interact. energy: 6.119 local terms energy: -91.620433 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: 0.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -147.013431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.013431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.013431 (E_RNA) where: Base-Base interactions energy: -58.867 where: short stacking energy: -52.162 Base-Backbone interact. energy: -0.909 local terms energy: -87.237114 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -1.363 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: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -125.052081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.052081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.052081 (E_RNA) where: Base-Base interactions energy: -43.275 where: short stacking energy: -37.146 Base-Backbone interact. energy: -0.236 local terms energy: -81.541042 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: 5.064 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: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -574.958494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.958494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.958494 (E_RNA) where: Base-Base interactions energy: -405.104 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.007 local terms energy: -169.847479 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -26.547 tors. eta vs tors. theta energy: -50.588 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -561.065488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.065488 (E_RNA) where: Base-Base interactions energy: -400.998 where: short stacking energy: -161.143 Base-Backbone interact. energy: -0.002 local terms energy: -160.065052 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -546.504170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.504170 (E_RNA) where: Base-Base interactions energy: -393.513 where: short stacking energy: -157.004 Base-Backbone interact. energy: -0.349 local terms energy: -152.642342 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -490.076875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.076875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.076875 (E_RNA) where: Base-Base interactions energy: -363.210 where: short stacking energy: -130.231 Base-Backbone interact. energy: 2.526 local terms energy: -129.393526 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -24.070 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: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -441.783595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.783595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.783595 (E_RNA) where: Base-Base interactions energy: -296.156 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.152 local terms energy: -145.475020 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -34.510 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: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -327.890593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.890593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.890593 (E_RNA) where: Base-Base interactions energy: -218.305 where: short stacking energy: -94.675 Base-Backbone interact. energy: -0.220 local terms energy: -109.364780 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -21.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -323.943865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.943865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.943865 (E_RNA) where: Base-Base interactions energy: -212.460 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.008 local terms energy: -111.475846 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -30.542 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: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -162.651549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.651549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.651549 (E_RNA) where: Base-Base interactions energy: -78.553 where: short stacking energy: -52.828 Base-Backbone interact. energy: -0.335 local terms energy: -84.508383 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -5.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -130.289014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.289014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.289014 (E_RNA) where: Base-Base interactions energy: -42.282 where: short stacking energy: -39.831 Base-Backbone interact. energy: -0.294 local terms energy: -87.713123 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: 1.683 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -123.462823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.462823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.462823 (E_RNA) where: Base-Base interactions energy: -44.520 where: short stacking energy: -24.170 Base-Backbone interact. energy: -0.546 local terms energy: -78.463742 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -11.778 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: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -566.539020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.539020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.539020 (E_RNA) where: Base-Base interactions energy: -398.968 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.288 local terms energy: -167.283485 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -562.236841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.236841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.236841 (E_RNA) where: Base-Base interactions energy: -405.072 where: short stacking energy: -165.001 Base-Backbone interact. energy: -0.003 local terms energy: -157.162459 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -50.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -549.671202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.671202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.671202 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -154.544 Base-Backbone interact. energy: -0.253 local terms energy: -156.961818 where: bonds (distance) C4'-P energy: -24.499 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -505.903647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.903647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.903647 (E_RNA) where: Base-Base interactions energy: -356.414 where: short stacking energy: -137.297 Base-Backbone interact. energy: 0.753 local terms energy: -150.242834 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -443.877902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.877902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.877902 (E_RNA) where: Base-Base interactions energy: -308.024 where: short stacking energy: -120.720 Base-Backbone interact. energy: -1.118 local terms energy: -134.735060 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -355.673379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.673379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.673379 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -103.563 Base-Backbone interact. energy: -0.312 local terms energy: -115.898990 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -315.231434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.231434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.231434 (E_RNA) where: Base-Base interactions energy: -204.352 where: short stacking energy: -91.423 Base-Backbone interact. energy: -1.002 local terms energy: -109.877166 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -158.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.328853 (E_RNA) where: Base-Base interactions energy: -56.802 where: short stacking energy: -44.503 Base-Backbone interact. energy: -0.950 local terms energy: -100.576767 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -8.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -136.675190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.675190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.675190 (E_RNA) where: Base-Base interactions energy: -41.424 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.399 local terms energy: -94.852083 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -2.288 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: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -128.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.443533 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -39.491 Base-Backbone interact. energy: -0.699 local terms energy: -78.045079 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -575.657942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.657942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.657942 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.280 local terms energy: -168.748140 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -36.744 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -559.228752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.228752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.228752 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.330 local terms energy: -157.814825 where: bonds (distance) C4'-P energy: -25.210 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.869141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.869141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.869141 (E_RNA) where: Base-Base interactions energy: -400.132 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.006 local terms energy: -152.731502 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -500.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.800370 (E_RNA) where: Base-Base interactions energy: -355.318 where: short stacking energy: -131.487 Base-Backbone interact. energy: 0.233 local terms energy: -145.715483 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -455.776240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.776240 (E_RNA) where: Base-Base interactions energy: -310.529 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.259 local terms energy: -144.988423 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -31.028 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -347.399577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.399577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.399577 (E_RNA) where: Base-Base interactions energy: -218.977 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.212 local terms energy: -128.211010 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -31.553 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: 52 Temperature: 1.200000 Total energy: -270.754071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.754071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.754071 (E_RNA) where: Base-Base interactions energy: -158.516 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.192 local terms energy: -112.046037 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -149.992024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.992024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.992024 (E_RNA) where: Base-Base interactions energy: -42.933 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.211 local terms energy: -106.848251 where: bonds (distance) C4'-P energy: -30.929 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -159.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.766650 (E_RNA) where: Base-Base interactions energy: -71.075 where: short stacking energy: -47.693 Base-Backbone interact. energy: -1.598 local terms energy: -87.094079 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -130.136424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.136424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.136424 (E_RNA) where: Base-Base interactions energy: -46.972 where: short stacking energy: -33.760 Base-Backbone interact. energy: -0.692 local terms energy: -82.472600 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -1.367 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: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -567.430395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.430395 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.696 local terms energy: -167.885536 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.682 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: 2, replica: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -554.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.230202 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -160.839 Base-Backbone interact. energy: -0.211 local terms energy: -153.626276 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.136 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: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -550.082825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.082825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.082825 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -154.553 Base-Backbone interact. energy: -0.014 local terms energy: -159.432001 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -46.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -509.400291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.400291 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -137.801 Base-Backbone interact. energy: 0.571 local terms energy: -141.288629 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -37.026 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: 53 Temperature: 1.100000 Total energy: -454.962245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.962245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.962245 (E_RNA) where: Base-Base interactions energy: -316.021 where: short stacking energy: -131.583 Base-Backbone interact. energy: 1.167 local terms energy: -140.108741 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -42.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -310.710844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.710844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.710844 (E_RNA) where: Base-Base interactions energy: -190.665 where: short stacking energy: -93.031 Base-Backbone interact. energy: -0.502 local terms energy: -119.639156 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -26.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -316.932185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.932185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.932185 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -86.321 Base-Backbone interact. energy: 0.990 local terms energy: -115.989894 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -175.889299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.889299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.889299 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -43.382 Base-Backbone interact. energy: 1.721 local terms energy: -92.502972 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -3.952 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -141.127356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.127356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.127356 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -38.771 Base-Backbone interact. energy: -1.361 local terms energy: -70.773241 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: 6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -121.559293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.559293 (E_RNA) where: Base-Base interactions energy: -46.559 where: short stacking energy: -34.444 Base-Backbone interact. energy: -0.550 local terms energy: -74.449850 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -567.170989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.170989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.170989 (E_RNA) where: Base-Base interactions energy: -393.340 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.006 local terms energy: -173.824858 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -35.380 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -50.154 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -553.389992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.389992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.389992 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.006 local terms energy: -157.998155 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -549.097864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.097864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097864 (E_RNA) where: Base-Base interactions energy: -396.278 where: short stacking energy: -153.679 Base-Backbone interact. energy: -0.004 local terms energy: -152.816146 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -498.594122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.594122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.594122 (E_RNA) where: Base-Base interactions energy: -351.943 where: short stacking energy: -130.778 Base-Backbone interact. energy: -0.672 local terms energy: -145.979308 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -37.548 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: 54 Temperature: 1.100000 Total energy: -435.205571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.205571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.205571 (E_RNA) where: Base-Base interactions energy: -292.142 where: short stacking energy: -123.241 Base-Backbone interact. energy: -1.411 local terms energy: -141.652043 where: bonds (distance) C4'-P energy: -30.966 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -316.849895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.849895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.849895 (E_RNA) where: Base-Base interactions energy: -212.281 where: short stacking energy: -95.645 Base-Backbone interact. energy: 0.642 local terms energy: -106.160488 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -268.200476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.200476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.200476 (E_RNA) where: Base-Base interactions energy: -159.492 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.347 local terms energy: -108.361625 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -18.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -189.836549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.836549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.836549 (E_RNA) where: Base-Base interactions energy: -96.527 where: short stacking energy: -55.972 Base-Backbone interact. energy: -0.405 local terms energy: -95.838407 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -12.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -140.739496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.739496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.739496 (E_RNA) where: Base-Base interactions energy: -59.392 where: short stacking energy: -35.281 Base-Backbone interact. energy: 0.367 local terms energy: -81.714472 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: 0.888 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: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -122.660920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.660920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.660920 (E_RNA) where: Base-Base interactions energy: -42.855 where: short stacking energy: -28.096 Base-Backbone interact. energy: -0.314 local terms energy: -84.702800 where: bonds (distance) C4'-P energy: -29.637 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: 8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.211 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -564.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843503 (E_RNA) where: Base-Base interactions energy: -408.926 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.595 local terms energy: -155.322344 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -28.926 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -554.843887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.843887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.843887 (E_RNA) where: Base-Base interactions energy: -392.720 where: short stacking energy: -155.601 Base-Backbone interact. energy: -0.010 local terms energy: -162.113868 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -48.251 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -559.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284350 (E_RNA) where: Base-Base interactions energy: -399.108 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.003 local terms energy: -160.173628 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -512.818288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.818288 (E_RNA) where: Base-Base interactions energy: -373.988 where: short stacking energy: -138.994 Base-Backbone interact. energy: -1.306 local terms energy: -137.524560 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -37.941 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: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -452.919414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.919414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.919414 (E_RNA) where: Base-Base interactions energy: -308.680 where: short stacking energy: -136.059 Base-Backbone interact. energy: 0.904 local terms energy: -145.142955 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -42.817 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: 8 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -298.933202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.933202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.933202 (E_RNA) where: Base-Base interactions energy: -184.472 where: short stacking energy: -91.591 Base-Backbone interact. energy: -1.307 local terms energy: -116.496681 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -24.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.342 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -291.529991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.529991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.529991 (E_RNA) where: Base-Base interactions energy: -180.815 where: short stacking energy: -70.529 Base-Backbone interact. energy: 3.504 local terms energy: -114.662600 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -16.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -160.113034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.113034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.113034 (E_RNA) where: Base-Base interactions energy: -76.382 where: short stacking energy: -51.483 Base-Backbone interact. energy: -0.227 local terms energy: -84.016380 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -13.849 tors. eta vs tors. theta energy: -2.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -138.724452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.724452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.724452 (E_RNA) where: Base-Base interactions energy: -61.701 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.684 local terms energy: -76.339182 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -119.433990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.433990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.433990 (E_RNA) where: Base-Base interactions energy: -31.146 where: short stacking energy: -27.296 Base-Backbone interact. energy: -0.989 local terms energy: -87.298558 where: bonds (distance) C4'-P energy: -31.256 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -0.812 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: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -562.529610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.529610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.529610 (E_RNA) where: Base-Base interactions energy: -405.815 where: short stacking energy: -159.398 Base-Backbone interact. energy: -0.045 local terms energy: -156.669531 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -559.464340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.464340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.464340 (E_RNA) where: Base-Base interactions energy: -394.951 where: short stacking energy: -155.767 Base-Backbone interact. energy: -0.004 local terms energy: -164.508694 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -24.368 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -555.738335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.738335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.738335 (E_RNA) where: Base-Base interactions energy: -395.043 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.002 local terms energy: -160.694178 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.542 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: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -504.722452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.722452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.722452 (E_RNA) where: Base-Base interactions energy: -370.225 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.360 local terms energy: -134.137445 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -444.714875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.714875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.714875 (E_RNA) where: Base-Base interactions energy: -305.289 where: short stacking energy: -130.976 Base-Backbone interact. energy: -0.618 local terms energy: -138.808106 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -300.708358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.708358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.708358 (E_RNA) where: Base-Base interactions energy: -199.948 where: short stacking energy: -89.036 Base-Backbone interact. energy: -1.091 local terms energy: -99.793306 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -5.563 tors. eta vs tors. theta energy: -21.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -274.179589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.179589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.179589 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -69.534 Base-Backbone interact. energy: -0.962 local terms energy: -98.824651 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -8.968 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: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -149.252023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.252023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.252023 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -34.960 Base-Backbone interact. energy: 3.113 local terms energy: -97.649457 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.693 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -1.613 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: 9, replica: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -134.619220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.619220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.619220 (E_RNA) where: Base-Base interactions energy: -57.007 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.705 local terms energy: -77.863878 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -119.367105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.367105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.367105 (E_RNA) where: Base-Base interactions energy: -32.808 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.722 local terms energy: -87.281561 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 1.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -565.514322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.514322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514322 (E_RNA) where: Base-Base interactions energy: -406.789 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.045 local terms energy: -158.679671 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.802 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -560.428411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.428411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428411 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -162.120 Base-Backbone interact. energy: -0.028 local terms energy: -155.206442 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -48.864 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: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -546.744398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.744398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.744398 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.002 local terms energy: -154.426902 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -31.400 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -503.498378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498378 (E_RNA) where: Base-Base interactions energy: -365.385 where: short stacking energy: -128.217 Base-Backbone interact. energy: 0.553 local terms energy: -138.666370 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -32.901 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: 57 Temperature: 1.100000 Total energy: -439.130529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.130529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.130529 (E_RNA) where: Base-Base interactions energy: -300.164 where: short stacking energy: -130.622 Base-Backbone interact. energy: -0.470 local terms energy: -138.496892 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -31.257 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -323.641951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.641951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.641951 (E_RNA) where: Base-Base interactions energy: -207.266 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.778 local terms energy: -115.598658 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -29.299 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: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -258.724226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.724226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.724226 (E_RNA) where: Base-Base interactions energy: -154.838 where: short stacking energy: -71.296 Base-Backbone interact. energy: 0.644 local terms energy: -104.660739 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -8.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -151.207288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.207288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.207288 (E_RNA) where: Base-Base interactions energy: -63.997 where: short stacking energy: -32.862 Base-Backbone interact. energy: 0.282 local terms energy: -87.729325 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 1.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -126.729796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.729796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.729796 (E_RNA) where: Base-Base interactions energy: -49.332 where: short stacking energy: -30.819 Base-Backbone interact. energy: -0.382 local terms energy: -77.016316 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -133.181094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.181094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.181094 (E_RNA) where: Base-Base interactions energy: -48.171 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.825 local terms energy: -84.184553 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: 3.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -571.989502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.989502 (E_RNA) where: Base-Base interactions energy: -412.370 where: short stacking energy: -166.788 Base-Backbone interact. energy: -0.001 local terms energy: -159.852825 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -562.730181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.730181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730181 (E_RNA) where: Base-Base interactions energy: -396.503 where: short stacking energy: -154.848 Base-Backbone interact. energy: -0.001 local terms energy: -166.225402 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -551.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.433025 (E_RNA) where: Base-Base interactions energy: -396.729 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.005 local terms energy: -154.699392 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -27.348 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -506.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.651315 (E_RNA) where: Base-Base interactions energy: -364.054 where: short stacking energy: -138.041 Base-Backbone interact. energy: 0.597 local terms energy: -143.194315 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -36.022 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: 5, replica: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -452.160788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.160788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.160788 (E_RNA) where: Base-Base interactions energy: -319.018 where: short stacking energy: -126.432 Base-Backbone interact. energy: 0.436 local terms energy: -133.579234 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -351.351489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.351489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.351489 (E_RNA) where: Base-Base interactions energy: -228.116 where: short stacking energy: -103.311 Base-Backbone interact. energy: -0.606 local terms energy: -122.628883 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -25.229 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: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -224.170542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.170542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.170542 (E_RNA) where: Base-Base interactions energy: -125.893 where: short stacking energy: -40.429 Base-Backbone interact. energy: -1.659 local terms energy: -96.619019 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -6.681 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: 58 Temperature: 1.250000 Total energy: -141.976974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.976974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.976974 (E_RNA) where: Base-Base interactions energy: -34.430 where: short stacking energy: -34.240 Base-Backbone interact. energy: 1.447 local terms energy: -109.084916 where: bonds (distance) C4'-P energy: -34.257 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -183.173550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.173550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.173550 (E_RNA) where: Base-Base interactions energy: -102.376 where: short stacking energy: -47.513 Base-Backbone interact. energy: -2.307 local terms energy: -78.564497 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -10.412 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: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -131.673925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.673925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.673925 (E_RNA) where: Base-Base interactions energy: -37.679 where: short stacking energy: -27.204 Base-Backbone interact. energy: -0.562 local terms energy: -93.433409 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: 5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -567.466270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.466270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.466270 (E_RNA) where: Base-Base interactions energy: -408.448 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.022 local terms energy: -158.997004 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -559.296724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.296724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.296724 (E_RNA) where: Base-Base interactions energy: -401.027 where: short stacking energy: -163.517 Base-Backbone interact. energy: -0.001 local terms energy: -158.268908 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -33.337 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -543.773775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.773775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.773775 (E_RNA) where: Base-Base interactions energy: -392.141 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.005 local terms energy: -151.627873 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -517.711189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.711189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.711189 (E_RNA) where: Base-Base interactions energy: -371.014 where: short stacking energy: -130.295 Base-Backbone interact. energy: -0.235 local terms energy: -146.461813 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -27.825 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -41.024 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -456.469051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.469051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.469051 (E_RNA) where: Base-Base interactions energy: -314.566 where: short stacking energy: -126.379 Base-Backbone interact. energy: 0.491 local terms energy: -142.394699 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -338.776804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.776804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.776804 (E_RNA) where: Base-Base interactions energy: -227.831 where: short stacking energy: -96.575 Base-Backbone interact. energy: 0.119 local terms energy: -111.064569 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -261.767314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.767314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.767314 (E_RNA) where: Base-Base interactions energy: -155.766 where: short stacking energy: -90.944 Base-Backbone interact. energy: 0.499 local terms energy: -106.500900 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -214.590479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.590479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.590479 (E_RNA) where: Base-Base interactions energy: -118.367 where: short stacking energy: -57.726 Base-Backbone interact. energy: -1.446 local terms energy: -94.777085 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -140.028015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.028015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.028015 (E_RNA) where: Base-Base interactions energy: -57.276 where: short stacking energy: -30.648 Base-Backbone interact. energy: -1.106 local terms energy: -81.645544 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: 3.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -124.661072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.661072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.661072 (E_RNA) where: Base-Base interactions energy: -33.449 where: short stacking energy: -32.384 Base-Backbone interact. energy: -0.417 local terms energy: -93.053460 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -566.984646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.984646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.984646 (E_RNA) where: Base-Base interactions energy: -405.249 where: short stacking energy: -165.495 Base-Backbone interact. energy: -0.007 local terms energy: -161.728100 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -565.899030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.899030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.899030 (E_RNA) where: Base-Base interactions energy: -397.502 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.001 local terms energy: -168.396328 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -49.357 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -548.492432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.492432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.492432 (E_RNA) where: Base-Base interactions energy: -391.718 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.442 local terms energy: -157.503386 where: bonds (distance) C4'-P energy: -29.032 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -44.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -502.627228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.627228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627228 (E_RNA) where: Base-Base interactions energy: -359.159 where: short stacking energy: -126.296 Base-Backbone interact. energy: 0.998 local terms energy: -144.466645 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -460.153155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.153155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.153155 (E_RNA) where: Base-Base interactions energy: -321.686 where: short stacking energy: -133.003 Base-Backbone interact. energy: -0.040 local terms energy: -138.427212 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.566 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: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -337.376635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.376635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.376635 (E_RNA) where: Base-Base interactions energy: -209.712 where: short stacking energy: -84.194 Base-Backbone interact. energy: -1.168 local terms energy: -126.496354 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -240.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.932377 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -74.108 Base-Backbone interact. energy: -0.753 local terms energy: -111.453256 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -28.318 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -24.446 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: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -217.750120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.750120 (E_RNA) where: Base-Base interactions energy: -137.754 where: short stacking energy: -76.564 Base-Backbone interact. energy: 1.540 local terms energy: -81.535744 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -10.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -142.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.983560 (E_RNA) where: Base-Base interactions energy: -51.242 where: short stacking energy: -48.456 Base-Backbone interact. energy: 0.435 local terms energy: -92.186655 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -157.206187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.206187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.206187 (E_RNA) where: Base-Base interactions energy: -72.428 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.807 local terms energy: -83.970717 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 3.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -570.649307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.649307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.649307 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -164.428407 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -48.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -553.332354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.332354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.332354 (E_RNA) where: Base-Base interactions energy: -401.635 where: short stacking energy: -154.552 Base-Backbone interact. energy: -0.003 local terms energy: -151.694119 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -45.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -552.918314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.918314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.918314 (E_RNA) where: Base-Base interactions energy: -400.857 where: short stacking energy: -155.823 Base-Backbone interact. energy: -0.015 local terms energy: -152.045822 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.294 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -49.098 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: 3 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -512.437011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.437011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.437011 (E_RNA) where: Base-Base interactions energy: -378.220 where: short stacking energy: -145.285 Base-Backbone interact. energy: -2.011 local terms energy: -132.205911 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -463.009575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.009575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009575 (E_RNA) where: Base-Base interactions energy: -321.621 where: short stacking energy: -141.621 Base-Backbone interact. energy: -0.353 local terms energy: -141.035284 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -41.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -311.643092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.643092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.643092 (E_RNA) where: Base-Base interactions energy: -210.019 where: short stacking energy: -94.414 Base-Backbone interact. energy: 2.099 local terms energy: -103.722343 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -18.166 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: 2 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -219.266911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.266911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.266911 (E_RNA) where: Base-Base interactions energy: -124.936 where: short stacking energy: -74.640 Base-Backbone interact. energy: 0.463 local terms energy: -94.794077 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -10.275 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -189.514308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.514308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.514308 (E_RNA) where: Base-Base interactions energy: -95.614 where: short stacking energy: -60.022 Base-Backbone interact. energy: 0.871 local terms energy: -94.771087 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -32.278 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -8.682 tors. eta vs tors. theta energy: -11.778 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -134.216976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.216976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.216976 (E_RNA) where: Base-Base interactions energy: -48.693 where: short stacking energy: -32.526 Base-Backbone interact. energy: 1.395 local terms energy: -86.918443 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -16.548 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: 10, replica: 10 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -123.772789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.772789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.772789 (E_RNA) where: Base-Base interactions energy: -40.906 where: short stacking energy: -30.417 Base-Backbone interact. energy: -2.115 local terms energy: -80.752029 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: 4.066 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: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -557.693890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.693890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.693890 (E_RNA) where: Base-Base interactions energy: -405.210 where: short stacking energy: -156.605 Base-Backbone interact. energy: -0.344 local terms energy: -152.469476 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -44.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -562.153749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.153749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.153749 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.042 local terms energy: -155.573643 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -26.911 tors. eta vs tors. theta energy: -46.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -552.363049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.363049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.363049 (E_RNA) where: Base-Base interactions energy: -397.076 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.007 local terms energy: -155.280273 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -503.025766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.025766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.025766 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -138.353 Base-Backbone interact. energy: -0.916 local terms energy: -139.748088 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -40.813 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: 62 Temperature: 1.100000 Total energy: -432.828322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.828322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.828322 (E_RNA) where: Base-Base interactions energy: -293.565 where: short stacking energy: -121.608 Base-Backbone interact. energy: -0.120 local terms energy: -139.144043 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -359.380712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.380712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.380712 (E_RNA) where: Base-Base interactions energy: -234.502 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.604 local terms energy: -124.359323 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -228.398437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.398437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.398437 (E_RNA) where: Base-Base interactions energy: -115.609 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.215 local terms energy: -112.574449 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -16.839 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: 8, replica: 2 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -236.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.408978 (E_RNA) where: Base-Base interactions energy: -159.830 where: short stacking energy: -83.347 Base-Backbone interact. energy: -1.103 local terms energy: -77.933166 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -16.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -140.653901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.653901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.653901 (E_RNA) where: Base-Base interactions energy: -51.223 where: short stacking energy: -35.188 Base-Backbone interact. energy: -1.203 local terms energy: -90.027361 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -30.813 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: 3.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -150.914607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.914607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.914607 (E_RNA) where: Base-Base interactions energy: -62.298 where: short stacking energy: -44.855 Base-Backbone interact. energy: -1.175 local terms energy: -87.441696 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -4.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -563.308359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.308359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.308359 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.613 local terms energy: -161.079023 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -559.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.472236 (E_RNA) where: Base-Base interactions energy: -400.028 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.001 local terms energy: -159.491047 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -555.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.541773 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -161.364 Base-Backbone interact. energy: -0.005 local terms energy: -151.254117 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -514.491766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.491766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.491766 (E_RNA) where: Base-Base interactions energy: -365.999 where: short stacking energy: -136.368 Base-Backbone interact. energy: -1.257 local terms energy: -147.236280 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -438.815567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.815567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.815567 (E_RNA) where: Base-Base interactions energy: -305.897 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.637 local terms energy: -132.281642 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -19.276 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -340.232831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.232831 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -108.334 Base-Backbone interact. energy: -0.201 local terms energy: -121.647624 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -246.262913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.262913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.262913 (E_RNA) where: Base-Base interactions energy: -135.920 where: short stacking energy: -62.695 Base-Backbone interact. energy: 0.711 local terms energy: -111.053722 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -14.354 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: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -230.919846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.919846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.919846 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -74.041 Base-Backbone interact. energy: -1.276 local terms energy: -106.547464 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -141.382911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.382911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.382911 (E_RNA) where: Base-Base interactions energy: -64.708 where: short stacking energy: -29.010 Base-Backbone interact. energy: 0.150 local terms energy: -76.825052 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: 7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -131.228401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.228401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.228401 (E_RNA) where: Base-Base interactions energy: -47.979 where: short stacking energy: -45.845 Base-Backbone interact. energy: 0.226 local terms energy: -83.475642 where: bonds (distance) C4'-P energy: -31.878 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: 1.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -573.268032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.268032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.268032 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -158.375 Base-Backbone interact. energy: -0.019 local terms energy: -166.953879 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -34.080 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -557.891412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.891412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.891412 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.013 local terms energy: -161.170495 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -34.329 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -51.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -552.217062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.217062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.217062 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -162.208 Base-Backbone interact. energy: -0.006 local terms energy: -158.685452 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -48.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -522.643224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.643224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.643224 (E_RNA) where: Base-Base interactions energy: -374.065 where: short stacking energy: -143.827 Base-Backbone interact. energy: -0.353 local terms energy: -148.225289 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -39.725 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: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -437.597177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.597177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.597177 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -131.246 Base-Backbone interact. energy: -0.308 local terms energy: -138.780132 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -37.514 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: 8 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -336.293848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.293848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.293848 (E_RNA) where: Base-Base interactions energy: -219.785 where: short stacking energy: -100.638 Base-Backbone interact. energy: -0.228 local terms energy: -116.280703 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -26.905 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: 7, replica: 9 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -233.461582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.461582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.461582 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -76.957 Base-Backbone interact. energy: -0.468 local terms energy: -81.107391 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -2.625 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -205.815411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.815411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.815411 (E_RNA) where: Base-Base interactions energy: -98.595 where: short stacking energy: -54.206 Base-Backbone interact. energy: -0.197 local terms energy: -109.007596 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -8.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -189.258425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.258425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.258425 (E_RNA) where: Base-Base interactions energy: -97.922 where: short stacking energy: -44.709 Base-Backbone interact. energy: -1.928 local terms energy: -89.408294 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -9.036 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -138.725258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.725258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.725258 (E_RNA) where: Base-Base interactions energy: -67.119 where: short stacking energy: -21.511 Base-Backbone interact. energy: -0.205 local terms energy: -71.400953 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: 9.306 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: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -564.649159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.649159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.649159 (E_RNA) where: Base-Base interactions energy: -399.587 where: short stacking energy: -159.403 Base-Backbone interact. energy: -0.014 local terms energy: -165.047608 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -553.731849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731849 (E_RNA) where: Base-Base interactions energy: -393.461 where: short stacking energy: -154.406 Base-Backbone interact. energy: -0.001 local terms energy: -160.269988 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -550.108840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.108840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.108840 (E_RNA) where: Base-Base interactions energy: -392.470 where: short stacking energy: -159.751 Base-Backbone interact. energy: -0.468 local terms energy: -157.171051 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -50.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -508.487317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.487317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.487317 (E_RNA) where: Base-Base interactions energy: -364.521 where: short stacking energy: -130.730 Base-Backbone interact. energy: -1.143 local terms energy: -142.823317 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -452.670653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.670653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.670653 (E_RNA) where: Base-Base interactions energy: -316.176 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.276 local terms energy: -136.709964 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -337.269906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.269906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.269906 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -100.998 Base-Backbone interact. energy: -0.911 local terms energy: -117.759597 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -27.522 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: 9 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -228.689955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.689955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.689955 (E_RNA) where: Base-Base interactions energy: -131.835 where: short stacking energy: -66.566 Base-Backbone interact. energy: -0.522 local terms energy: -96.332396 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -7.599 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -256.299626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.299626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.299626 (E_RNA) where: Base-Base interactions energy: -162.384 where: short stacking energy: -76.040 Base-Backbone interact. energy: 0.462 local terms energy: -94.377183 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -13.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -224.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.242572 (E_RNA) where: Base-Base interactions energy: -126.657 where: short stacking energy: -74.312 Base-Backbone interact. energy: 0.769 local terms energy: -98.354432 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -12.905 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: 65 Temperature: 1.350000 Total energy: -128.120992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.120992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.120992 (E_RNA) where: Base-Base interactions energy: -50.738 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.109 local terms energy: -77.831482 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -0.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -563.433634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.433634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.433634 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -161.167 Base-Backbone interact. energy: -0.575 local terms energy: -162.689792 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.954 flat angles C4'-P-C4' energy: -35.861 flat angles P-C4'-P energy: -23.434 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: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -564.801523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.801523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.801523 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -163.991 Base-Backbone interact. energy: -0.009 local terms energy: -162.490984 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -52.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -549.954439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.954439 (E_RNA) where: Base-Base interactions energy: -394.337 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.128 local terms energy: -155.828682 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -501.197288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.197288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.197288 (E_RNA) where: Base-Base interactions energy: -363.207 where: short stacking energy: -131.364 Base-Backbone interact. energy: -0.258 local terms energy: -137.731824 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -36.201 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: 66 Temperature: 1.100000 Total energy: -459.944322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.944322 (E_RNA) where: Base-Base interactions energy: -319.718 where: short stacking energy: -125.387 Base-Backbone interact. energy: -0.230 local terms energy: -139.996397 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -28.873 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -39.695 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: 8 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -329.008850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.008850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.008850 (E_RNA) where: Base-Base interactions energy: -207.300 where: short stacking energy: -92.701 Base-Backbone interact. energy: -0.381 local terms energy: -121.327874 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -274.032602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.032602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.032602 (E_RNA) where: Base-Base interactions energy: -174.901 where: short stacking energy: -79.831 Base-Backbone interact. energy: -0.321 local terms energy: -98.810324 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -212.340477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.340477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.340477 (E_RNA) where: Base-Base interactions energy: -100.059 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.337 local terms energy: -112.032819 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -8.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -204.797887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.797887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.797887 (E_RNA) where: Base-Base interactions energy: -118.242 where: short stacking energy: -52.930 Base-Backbone interact. energy: 0.169 local terms energy: -86.724909 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -5.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -121.971030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.971030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.971030 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.769 local terms energy: -81.834258 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: 3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -570.931041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.931041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.931041 (E_RNA) where: Base-Base interactions energy: -404.249 where: short stacking energy: -158.856 Base-Backbone interact. energy: -0.000 local terms energy: -166.681687 where: bonds (distance) C4'-P energy: -31.751 bonds (distance) P-C4' energy: -29.595 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -24.898 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: 2, replica: 1 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -560.090313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.090313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.090313 (E_RNA) where: Base-Base interactions energy: -396.515 where: short stacking energy: -151.073 Base-Backbone interact. energy: -0.289 local terms energy: -163.286655 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -50.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -562.384314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.384314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.384314 (E_RNA) where: Base-Base interactions energy: -397.391 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.240 local terms energy: -164.753250 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -505.102064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.102064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.102064 (E_RNA) where: Base-Base interactions energy: -361.453 where: short stacking energy: -130.972 Base-Backbone interact. energy: 2.148 local terms energy: -145.796840 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -443.012536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.012536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.012536 (E_RNA) where: Base-Base interactions energy: -308.151 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.820 local terms energy: -134.041356 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -339.056267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.056267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.056267 (E_RNA) where: Base-Base interactions energy: -218.418 where: short stacking energy: -92.069 Base-Backbone interact. energy: -0.757 local terms energy: -119.880771 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.690 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: 7, replica: 10 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -260.796975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.796975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.796975 (E_RNA) where: Base-Base interactions energy: -161.106 where: short stacking energy: -77.106 Base-Backbone interact. energy: -1.336 local terms energy: -98.354966 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -33.148 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -198.267282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.267282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.267282 (E_RNA) where: Base-Base interactions energy: -104.745 where: short stacking energy: -60.512 Base-Backbone interact. energy: 0.916 local terms energy: -94.438329 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -188.055007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.055007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.055007 (E_RNA) where: Base-Base interactions energy: -98.925 where: short stacking energy: -58.471 Base-Backbone interact. energy: 0.469 local terms energy: -89.598616 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -10.580 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -136.507563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.507563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.507563 (E_RNA) where: Base-Base interactions energy: -58.206 where: short stacking energy: -34.208 Base-Backbone interact. energy: -0.564 local terms energy: -79.129092 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: 1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -566.415912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.415912 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.019 local terms energy: -163.962572 where: bonds (distance) C4'-P energy: -28.158 bonds (distance) P-C4' energy: -30.294 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -24.418 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -553.298732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.298732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.298732 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.000 local terms energy: -159.892938 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -45.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -544.317735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.317735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.317735 (E_RNA) where: Base-Base interactions energy: -386.553 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.587 local terms energy: -157.177181 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -44.631 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: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -506.161270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.161270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.161270 (E_RNA) where: Base-Base interactions energy: -356.951 where: short stacking energy: -130.627 Base-Backbone interact. energy: -1.387 local terms energy: -147.822979 where: bonds (distance) C4'-P energy: -33.037 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -445.718828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.718828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.718828 (E_RNA) where: Base-Base interactions energy: -309.547 where: short stacking energy: -118.853 Base-Backbone interact. energy: -0.039 local terms energy: -136.562467 where: bonds (distance) C4'-P energy: -27.046 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -346.184660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.184660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.184660 (E_RNA) where: Base-Base interactions energy: -225.240 where: short stacking energy: -102.114 Base-Backbone interact. energy: -0.187 local terms energy: -120.757630 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.683 flat angles P-C4'-P energy: -13.468 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: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -246.198886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.198886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.198886 (E_RNA) where: Base-Base interactions energy: -136.534 where: short stacking energy: -71.538 Base-Backbone interact. energy: -0.748 local terms energy: -108.916732 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -16.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -190.605115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.605115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.605115 (E_RNA) where: Base-Base interactions energy: -104.268 where: short stacking energy: -48.254 Base-Backbone interact. energy: -0.406 local terms energy: -85.930943 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -193.880419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.880419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.880419 (E_RNA) where: Base-Base interactions energy: -107.162 where: short stacking energy: -58.638 Base-Backbone interact. energy: 0.475 local terms energy: -87.193448 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: -9.135 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: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -128.645559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.645559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.645559 (E_RNA) where: Base-Base interactions energy: -45.587 where: short stacking energy: -42.600 Base-Backbone interact. energy: -0.193 local terms energy: -82.865251 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -562.697430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.697430 (E_RNA) where: Base-Base interactions energy: -404.082 where: short stacking energy: -160.331 Base-Backbone interact. energy: -0.072 local terms energy: -158.542586 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -49.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -549.270567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270567 (E_RNA) where: Base-Base interactions energy: -396.970 where: short stacking energy: -151.172 Base-Backbone interact. energy: 0.003 local terms energy: -152.303410 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -540.689931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.689931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.689931 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -143.610 Base-Backbone interact. energy: -0.004 local terms energy: -152.201605 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -505.932567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.932567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.932567 (E_RNA) where: Base-Base interactions energy: -364.640 where: short stacking energy: -139.152 Base-Backbone interact. energy: -0.828 local terms energy: -140.464727 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -474.067773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.067773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.067773 (E_RNA) where: Base-Base interactions energy: -334.588 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.380 local terms energy: -139.100026 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -36.397 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: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -341.173857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.173857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.173857 (E_RNA) where: Base-Base interactions energy: -216.119 where: short stacking energy: -96.705 Base-Backbone interact. energy: -0.289 local terms energy: -124.765451 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -28.467 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: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -255.378812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.378812 (E_RNA) where: Base-Base interactions energy: -165.523 where: short stacking energy: -71.713 Base-Backbone interact. energy: -0.739 local terms energy: -89.116661 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -6.496 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -209.339007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.339007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.339007 (E_RNA) where: Base-Base interactions energy: -109.478 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.324 local terms energy: -99.740922 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -135.698389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.698389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.698389 (E_RNA) where: Base-Base interactions energy: -62.055 where: short stacking energy: -41.074 Base-Backbone interact. energy: -1.680 local terms energy: -71.962878 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: 7.564 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -124.857686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.857686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.857686 (E_RNA) where: Base-Base interactions energy: -34.896 where: short stacking energy: -32.696 Base-Backbone interact. energy: 0.425 local terms energy: -90.975724 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: 3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -558.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.445028 (E_RNA) where: Base-Base interactions energy: -388.932 where: short stacking energy: -154.734 Base-Backbone interact. energy: -0.029 local terms energy: -169.484260 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -46.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -563.423254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.423254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.423254 (E_RNA) where: Base-Base interactions energy: -416.046 where: short stacking energy: -162.127 Base-Backbone interact. energy: -0.043 local terms energy: -147.333965 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -549.419810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.419810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.419810 (E_RNA) where: Base-Base interactions energy: -391.678 where: short stacking energy: -156.879 Base-Backbone interact. energy: -0.008 local terms energy: -157.733591 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.294 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -493.267427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.267427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.267427 (E_RNA) where: Base-Base interactions energy: -360.371 where: short stacking energy: -118.877 Base-Backbone interact. energy: -1.380 local terms energy: -131.516936 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -488.664047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.664047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.664047 (E_RNA) where: Base-Base interactions energy: -340.703 where: short stacking energy: -140.265 Base-Backbone interact. energy: -0.245 local terms energy: -149.171570 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -326.899205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.899205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.899205 (E_RNA) where: Base-Base interactions energy: -208.659 where: short stacking energy: -95.722 Base-Backbone interact. energy: -0.475 local terms energy: -117.764429 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -22.484 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: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -292.493289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.493289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.493289 (E_RNA) where: Base-Base interactions energy: -192.058 where: short stacking energy: -92.316 Base-Backbone interact. energy: -1.434 local terms energy: -99.001234 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -244.558759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.558759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.558759 (E_RNA) where: Base-Base interactions energy: -144.411 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.933 local terms energy: -99.214609 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -10.075 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: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -129.748297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.748297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.748297 (E_RNA) where: Base-Base interactions energy: -44.224 where: short stacking energy: -40.363 Base-Backbone interact. energy: -0.474 local terms energy: -85.049874 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -12.671 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -124.718053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.718053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.718053 (E_RNA) where: Base-Base interactions energy: -34.261 where: short stacking energy: -18.645 Base-Backbone interact. energy: 0.163 local terms energy: -90.619306 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: 2.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -558.792130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.792130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.792130 (E_RNA) where: Base-Base interactions energy: -407.427 where: short stacking energy: -155.749 Base-Backbone interact. energy: -0.021 local terms energy: -153.279988 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -29.907 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -544.148192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.148192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.148192 (E_RNA) where: Base-Base interactions energy: -398.519 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.008 local terms energy: -145.621039 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -556.518738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.518738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.518738 (E_RNA) where: Base-Base interactions energy: -395.197 where: short stacking energy: -156.567 Base-Backbone interact. energy: -0.631 local terms energy: -160.690645 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -507.056389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.056389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.056389 (E_RNA) where: Base-Base interactions energy: -356.675 where: short stacking energy: -138.408 Base-Backbone interact. energy: -1.243 local terms energy: -149.138979 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -41.219 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -532.509279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.509279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.509279 (E_RNA) where: Base-Base interactions energy: -387.235 where: short stacking energy: -153.649 Base-Backbone interact. energy: -0.264 local terms energy: -145.010773 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -51.408 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -322.864830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.864830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.864830 (E_RNA) where: Base-Base interactions energy: -204.633 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.416 local terms energy: -117.816515 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -24.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -258.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.155207 (E_RNA) where: Base-Base interactions energy: -146.410 where: short stacking energy: -65.846 Base-Backbone interact. energy: 2.459 local terms energy: -114.204126 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -34.001 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -9.983 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: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -234.138974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.138974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.138974 (E_RNA) where: Base-Base interactions energy: -129.299 where: short stacking energy: -62.417 Base-Backbone interact. energy: -0.315 local terms energy: -104.525130 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -16.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -149.180485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.180485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.180485 (E_RNA) where: Base-Base interactions energy: -62.792 where: short stacking energy: -47.541 Base-Backbone interact. energy: -0.093 local terms energy: -86.295399 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: 5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -127.128555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.128555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.128555 (E_RNA) where: Base-Base interactions energy: -50.646 where: short stacking energy: -47.615 Base-Backbone interact. energy: -0.113 local terms energy: -76.370274 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -0.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -567.133532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.133532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.133532 (E_RNA) where: Base-Base interactions energy: -403.073 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.156 local terms energy: -163.904228 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -47.807 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: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -554.574240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.574240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.574240 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -156.535 Base-Backbone interact. energy: -0.003 local terms energy: -159.762104 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -33.114 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -48.392 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -502.919599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.919599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.919599 (E_RNA) where: Base-Base interactions energy: -359.890 where: short stacking energy: -130.862 Base-Backbone interact. energy: 1.021 local terms energy: -144.050213 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.326 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: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -539.930472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.930472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.930472 (E_RNA) where: Base-Base interactions energy: -384.257 where: short stacking energy: -151.215 Base-Backbone interact. energy: -0.002 local terms energy: -156.679669 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -536.018992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.018992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.018992 (E_RNA) where: Base-Base interactions energy: -382.735 where: short stacking energy: -156.677 Base-Backbone interact. energy: 1.094 local terms energy: -154.377563 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -48.080 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -316.833034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.833034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.833034 (E_RNA) where: Base-Base interactions energy: -188.435 where: short stacking energy: -90.172 Base-Backbone interact. energy: -0.347 local terms energy: -128.051406 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -24.422 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: 7, replica: 2 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -238.348499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.348499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.348499 (E_RNA) where: Base-Base interactions energy: -137.168 where: short stacking energy: -53.310 Base-Backbone interact. energy: -2.336 local terms energy: -98.843907 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -312.063263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.063263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.063263 (E_RNA) where: Base-Base interactions energy: -195.947 where: short stacking energy: -81.308 Base-Backbone interact. energy: 0.412 local terms energy: -116.528623 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -14.982 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -146.803009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.803009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.803009 (E_RNA) where: Base-Base interactions energy: -53.444 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.134 local terms energy: -93.225088 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: 3.034 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: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -148.096418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.096418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.096418 (E_RNA) where: Base-Base interactions energy: -77.744 where: short stacking energy: -37.996 Base-Backbone interact. energy: -1.448 local terms energy: -68.904410 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: 2.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -560.360490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.360490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.360490 (E_RNA) where: Base-Base interactions energy: -399.862 where: short stacking energy: -158.399 Base-Backbone interact. energy: -1.042 local terms energy: -159.456840 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -568.973966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.973966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.973966 (E_RNA) where: Base-Base interactions energy: -406.118 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.591 local terms energy: -162.265243 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -508.592531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592531 (E_RNA) where: Base-Base interactions energy: -368.313 where: short stacking energy: -137.666 Base-Backbone interact. energy: -0.253 local terms energy: -140.026844 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -38.084 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: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -536.471604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471604 (E_RNA) where: Base-Base interactions energy: -395.710 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.235 local terms energy: -141.487392 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -44.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -536.618091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.618091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.618091 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.163 local terms energy: -153.807241 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -310.265656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.265656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.265656 (E_RNA) where: Base-Base interactions energy: -195.911 where: short stacking energy: -89.835 Base-Backbone interact. energy: -1.052 local terms energy: -113.343833 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -245.741132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.741132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.741132 (E_RNA) where: Base-Base interactions energy: -148.647 where: short stacking energy: -59.155 Base-Backbone interact. energy: 0.104 local terms energy: -97.197954 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -4.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -314.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.763430 (E_RNA) where: Base-Base interactions energy: -210.979 where: short stacking energy: -82.870 Base-Backbone interact. energy: -1.189 local terms energy: -102.596200 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -17.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -129.825874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.825874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.825874 (E_RNA) where: Base-Base interactions energy: -40.286 where: short stacking energy: -27.391 Base-Backbone interact. energy: -0.319 local terms energy: -89.221498 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -121.722686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.722686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.722686 (E_RNA) where: Base-Base interactions energy: -54.723 where: short stacking energy: -28.797 Base-Backbone interact. energy: -0.518 local terms energy: -66.481877 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: 8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -570.747676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.747676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747676 (E_RNA) where: Base-Base interactions energy: -408.465 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.001 local terms energy: -162.282142 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -30.057 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -51.278 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -554.663415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.663415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.663415 (E_RNA) where: Base-Base interactions energy: -390.232 where: short stacking energy: -159.759 Base-Backbone interact. energy: -0.002 local terms energy: -164.429986 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -26.329 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -551.537772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.537772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537772 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -151.796 Base-Backbone interact. energy: -0.014 local terms energy: -164.662316 where: bonds (distance) C4'-P energy: -31.950 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.933 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: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -492.925430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.925430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.925430 (E_RNA) where: Base-Base interactions energy: -363.332 where: short stacking energy: -133.263 Base-Backbone interact. energy: -0.013 local terms energy: -129.580238 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -36.667 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: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -531.238747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.238747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.238747 (E_RNA) where: Base-Base interactions energy: -388.143 where: short stacking energy: -158.942 Base-Backbone interact. energy: -0.634 local terms energy: -143.161624 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -354.352659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.352659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.352659 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.466 local terms energy: -117.880686 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.057 tors. eta vs tors. theta energy: -28.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -327.927832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.927832 (E_RNA) where: Base-Base interactions energy: -212.575 where: short stacking energy: -84.848 Base-Backbone interact. energy: -0.912 local terms energy: -114.441159 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -235.664640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.664640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.664640 (E_RNA) where: Base-Base interactions energy: -144.058 where: short stacking energy: -57.917 Base-Backbone interact. energy: -0.313 local terms energy: -91.293622 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -138.171023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.171023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.171023 (E_RNA) where: Base-Base interactions energy: -54.448 where: short stacking energy: -48.206 Base-Backbone interact. energy: 2.309 local terms energy: -86.032030 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: 7.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -132.294670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.294670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.294670 (E_RNA) where: Base-Base interactions energy: -54.410 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.353 local terms energy: -79.787992 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.256 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -564.884427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.884427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.884427 (E_RNA) where: Base-Base interactions energy: -402.330 where: short stacking energy: -162.671 Base-Backbone interact. energy: -0.006 local terms energy: -162.547895 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -48.814 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -565.072216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.072216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.072216 (E_RNA) where: Base-Base interactions energy: -408.788 where: short stacking energy: -164.865 Base-Backbone interact. energy: -0.042 local terms energy: -156.241671 where: bonds (distance) C4'-P energy: -20.684 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -49.406 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: 75 Temperature: 1.000000 Total energy: -545.803799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.803799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.803799 (E_RNA) where: Base-Base interactions energy: -385.087 where: short stacking energy: -158.723 Base-Backbone interact. energy: -0.003 local terms energy: -160.714160 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -533.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641109 (E_RNA) where: Base-Base interactions energy: -382.887 where: short stacking energy: -152.300 Base-Backbone interact. energy: -0.007 local terms energy: -150.862381 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.094 flat angles C4'-P-C4' energy: -26.527 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -494.912954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.912954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.912954 (E_RNA) where: Base-Base interactions energy: -355.007 where: short stacking energy: -137.280 Base-Backbone interact. energy: -0.136 local terms energy: -139.769602 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -349.865243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865243 (E_RNA) where: Base-Base interactions energy: -240.591 where: short stacking energy: -83.528 Base-Backbone interact. energy: -0.879 local terms energy: -108.394813 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.715 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -14.895 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: 75 Temperature: 1.200000 Total energy: -360.313021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.313021 (E_RNA) where: Base-Base interactions energy: -232.178 where: short stacking energy: -100.064 Base-Backbone interact. energy: -2.293 local terms energy: -125.841245 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -29.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -221.292016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.292016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.292016 (E_RNA) where: Base-Base interactions energy: -111.815 where: short stacking energy: -76.060 Base-Backbone interact. energy: -0.299 local terms energy: -109.178270 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -18.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -135.046971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.046971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.046971 (E_RNA) where: Base-Base interactions energy: -40.430 where: short stacking energy: -30.045 Base-Backbone interact. energy: -0.363 local terms energy: -94.254473 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -2.424 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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -127.214430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.214430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.214430 (E_RNA) where: Base-Base interactions energy: -31.631 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.383 local terms energy: -95.200584 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -571.454717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.454717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.454717 (E_RNA) where: Base-Base interactions energy: -404.834 where: short stacking energy: -165.275 Base-Backbone interact. energy: -0.018 local terms energy: -166.602312 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -555.974718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.974718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.974718 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -156.430 Base-Backbone interact. energy: -0.004 local terms energy: -158.697853 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -546.676185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.676185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.676185 (E_RNA) where: Base-Base interactions energy: -393.081 where: short stacking energy: -154.967 Base-Backbone interact. energy: -0.007 local terms energy: -153.945526 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -538.017678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.017678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017678 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.624 local terms energy: -140.696967 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -498.766371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.766371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.766371 (E_RNA) where: Base-Base interactions energy: -364.794 where: short stacking energy: -140.558 Base-Backbone interact. energy: -1.347 local terms energy: -132.626051 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -340.587903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.587903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.587903 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -94.709 Base-Backbone interact. energy: 0.861 local terms energy: -116.896781 where: bonds (distance) C4'-P energy: -31.571 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -16.059 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: 76 Temperature: 1.200000 Total energy: -320.821474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.821474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.821474 (E_RNA) where: Base-Base interactions energy: -206.834 where: short stacking energy: -89.688 Base-Backbone interact. energy: 0.252 local terms energy: -114.239523 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -194.101513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.101513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.101513 (E_RNA) where: Base-Base interactions energy: -105.296 where: short stacking energy: -52.956 Base-Backbone interact. energy: -1.457 local terms energy: -87.348528 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -2.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -141.589284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.589284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.589284 (E_RNA) where: Base-Base interactions energy: -55.992 where: short stacking energy: -41.645 Base-Backbone interact. energy: 0.491 local terms energy: -88.305260 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: 0.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -133.967065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.967065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.967065 (E_RNA) where: Base-Base interactions energy: -53.967 where: short stacking energy: -32.973 Base-Backbone interact. energy: -0.695 local terms energy: -79.388994 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: 9.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -577.925805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.925805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.925805 (E_RNA) where: Base-Base interactions energy: -414.101 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.060 local terms energy: -163.764239 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.167 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -540.918041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.918041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.918041 (E_RNA) where: Base-Base interactions energy: -385.436 where: short stacking energy: -144.571 Base-Backbone interact. energy: 0.601 local terms energy: -156.082804 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -45.190 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -549.429575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.429575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.429575 (E_RNA) where: Base-Base interactions energy: -393.773 where: short stacking energy: -153.521 Base-Backbone interact. energy: -0.292 local terms energy: -155.364388 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -534.201071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.201071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.201071 (E_RNA) where: Base-Base interactions energy: -391.867 where: short stacking energy: -152.998 Base-Backbone interact. energy: -0.623 local terms energy: -141.710289 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -44.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -493.873549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.873549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.873549 (E_RNA) where: Base-Base interactions energy: -355.227 where: short stacking energy: -131.969 Base-Backbone interact. energy: -1.368 local terms energy: -137.278468 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -336.137512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.137512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.137512 (E_RNA) where: Base-Base interactions energy: -215.803 where: short stacking energy: -94.173 Base-Backbone interact. energy: -0.148 local terms energy: -120.186222 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -24.266 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -21.373 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -284.897603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.897603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.897603 (E_RNA) where: Base-Base interactions energy: -184.526 where: short stacking energy: -77.073 Base-Backbone interact. energy: -0.343 local terms energy: -100.028300 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -17.357 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: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -192.699838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.699838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.699838 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.579 local terms energy: -89.134419 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -8.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -126.415296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.415296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.415296 (E_RNA) where: Base-Base interactions energy: -47.094 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.554 local terms energy: -79.760440 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -4.432 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -136.096444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.096444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.096444 (E_RNA) where: Base-Base interactions energy: -61.181 where: short stacking energy: -35.688 Base-Backbone interact. energy: 1.959 local terms energy: -78.668656 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: 3.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -565.234918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.234918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234918 (E_RNA) where: Base-Base interactions energy: -403.947 where: short stacking energy: -160.114 Base-Backbone interact. energy: -0.004 local terms energy: -161.283432 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -558.067029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.067029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.067029 (E_RNA) where: Base-Base interactions energy: -410.075 where: short stacking energy: -160.831 Base-Backbone interact. energy: -0.005 local terms energy: -147.987126 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -554.034783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034783 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -160.539 Base-Backbone interact. energy: -0.002 local terms energy: -144.673158 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -536.269821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.269821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.269821 (E_RNA) where: Base-Base interactions energy: -383.673 where: short stacking energy: -149.430 Base-Backbone interact. energy: -0.044 local terms energy: -152.553285 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -496.072491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.072491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.072491 (E_RNA) where: Base-Base interactions energy: -354.831 where: short stacking energy: -140.149 Base-Backbone interact. energy: 1.119 local terms energy: -142.359916 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -334.036786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.036786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.036786 (E_RNA) where: Base-Base interactions energy: -229.263 where: short stacking energy: -100.063 Base-Backbone interact. energy: -0.475 local terms energy: -104.298572 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -270.478601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.478601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.478601 (E_RNA) where: Base-Base interactions energy: -159.117 where: short stacking energy: -83.092 Base-Backbone interact. energy: -0.750 local terms energy: -110.611685 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -19.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -206.894234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.894234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894234 (E_RNA) where: Base-Base interactions energy: -111.692 where: short stacking energy: -69.926 Base-Backbone interact. energy: -0.127 local terms energy: -95.075344 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -17.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -149.793619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.793619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.793619 (E_RNA) where: Base-Base interactions energy: -61.318 where: short stacking energy: -45.610 Base-Backbone interact. energy: -0.361 local terms energy: -88.114762 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -121.254360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.254360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.254360 (E_RNA) where: Base-Base interactions energy: -41.315 where: short stacking energy: -27.110 Base-Backbone interact. energy: -0.954 local terms energy: -79.717461 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: 8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -577.784955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.784955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.784955 (E_RNA) where: Base-Base interactions energy: -414.136 where: short stacking energy: -162.555 Base-Backbone interact. energy: 1.118 local terms energy: -164.767116 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -33.663 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -557.156370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.156370 (E_RNA) where: Base-Base interactions energy: -402.078 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.078 local terms energy: -154.999719 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -33.187 flat angles P-C4'-P energy: -23.719 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: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -546.997867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.997867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.997867 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.292 local terms energy: -157.498035 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -48.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -532.103863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103863 (E_RNA) where: Base-Base interactions energy: -384.097 where: short stacking energy: -143.769 Base-Backbone interact. energy: -0.431 local terms energy: -147.575417 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -46.375 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -466.821790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.821790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.821790 (E_RNA) where: Base-Base interactions energy: -345.114 where: short stacking energy: -135.914 Base-Backbone interact. energy: -1.095 local terms energy: -120.613522 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -352.302862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.302862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.302862 (E_RNA) where: Base-Base interactions energy: -228.916 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.342 local terms energy: -123.044542 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -277.380969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.380969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.380969 (E_RNA) where: Base-Base interactions energy: -162.400 where: short stacking energy: -66.117 Base-Backbone interact. energy: 0.451 local terms energy: -115.431374 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -203.833657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.833657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.833657 (E_RNA) where: Base-Base interactions energy: -104.355 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.277 local terms energy: -99.201868 where: bonds (distance) C4'-P energy: -30.680 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -131.657779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.657779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.657779 (E_RNA) where: Base-Base interactions energy: -51.084 where: short stacking energy: -43.759 Base-Backbone interact. energy: 1.071 local terms energy: -82.305356 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -138.750249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.750249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.750249 (E_RNA) where: Base-Base interactions energy: -62.853 where: short stacking energy: -37.517 Base-Backbone interact. energy: 1.603 local terms energy: -77.499858 where: bonds (distance) C4'-P energy: -15.529 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -574.912487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.912487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.912487 (E_RNA) where: Base-Base interactions energy: -410.843 where: short stacking energy: -165.557 Base-Backbone interact. energy: -0.123 local terms energy: -163.946162 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -28.479 tors. eta vs tors. theta energy: -47.379 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: 4 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -569.266799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.266799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.266799 (E_RNA) where: Base-Base interactions energy: -397.407 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.965 local terms energy: -170.893880 where: bonds (distance) C4'-P energy: -32.290 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -48.953 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -533.476860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.476860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.476860 (E_RNA) where: Base-Base interactions energy: -380.522 where: short stacking energy: -145.523 Base-Backbone interact. energy: -1.464 local terms energy: -151.491603 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -45.437 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: 80 Temperature: 1.050000 Total energy: -536.317873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.317873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.317873 (E_RNA) where: Base-Base interactions energy: -388.000 where: short stacking energy: -151.507 Base-Backbone interact. energy: -0.005 local terms energy: -148.586220 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -480.309243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.309243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.309243 (E_RNA) where: Base-Base interactions energy: -349.960 where: short stacking energy: -132.587 Base-Backbone interact. energy: -1.287 local terms energy: -129.062275 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -36.122 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: 6, replica: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -359.272080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.272080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272080 (E_RNA) where: Base-Base interactions energy: -239.822 where: short stacking energy: -94.806 Base-Backbone interact. energy: -0.223 local terms energy: -119.227433 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -17.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -275.598805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.598805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.598805 (E_RNA) where: Base-Base interactions energy: -161.863 where: short stacking energy: -78.655 Base-Backbone interact. energy: 1.314 local terms energy: -115.049742 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -199.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.395539 (E_RNA) where: Base-Base interactions energy: -92.938 where: short stacking energy: -55.556 Base-Backbone interact. energy: -0.831 local terms energy: -105.626389 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -8.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -134.897703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.897703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.897703 (E_RNA) where: Base-Base interactions energy: -43.718 where: short stacking energy: -35.039 Base-Backbone interact. energy: 0.657 local terms energy: -91.837361 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -1.653 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: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -130.118645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.118645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.118645 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -37.000 Base-Backbone interact. energy: -0.111 local terms energy: -93.369648 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -565.304144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.304144 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -162.306 Base-Backbone interact. energy: -0.042 local terms energy: -164.681617 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -553.435573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.435573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.435573 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.009 local terms energy: -157.553029 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -541.445734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.445734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.445734 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.033 local terms energy: -154.622570 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -545.614278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.614278 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -148.314 Base-Backbone interact. energy: -0.025 local terms energy: -165.486344 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -481.695157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.695157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.695157 (E_RNA) where: Base-Base interactions energy: -345.849 where: short stacking energy: -131.396 Base-Backbone interact. energy: 1.055 local terms energy: -136.900812 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -34.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -378.621430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.621430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.621430 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -82.425 Base-Backbone interact. energy: 0.342 local terms energy: -128.750643 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -24.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -260.053430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.053430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.053430 (E_RNA) where: Base-Base interactions energy: -155.150 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.695 local terms energy: -104.208804 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -244.997798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.997798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.997798 (E_RNA) where: Base-Base interactions energy: -135.914 where: short stacking energy: -52.848 Base-Backbone interact. energy: -0.630 local terms energy: -108.453518 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -9.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -173.633682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.633682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.633682 (E_RNA) where: Base-Base interactions energy: -86.169 where: short stacking energy: -44.465 Base-Backbone interact. energy: -1.252 local terms energy: -86.212643 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -113.952422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.952422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.952422 (E_RNA) where: Base-Base interactions energy: -38.620 where: short stacking energy: -22.687 Base-Backbone interact. energy: -0.520 local terms energy: -75.041905 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -28.971 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: 10.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -559.317748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.317748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.317748 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.560 local terms energy: -156.890483 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.022 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -554.380721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.380721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.380721 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -155.185 Base-Backbone interact. energy: -0.004 local terms energy: -155.697039 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.608 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: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -541.685602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.685602 (E_RNA) where: Base-Base interactions energy: -388.153 where: short stacking energy: -146.985 Base-Backbone interact. energy: -0.069 local terms energy: -153.463489 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -540.003335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.003335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003335 (E_RNA) where: Base-Base interactions energy: -390.595 where: short stacking energy: -153.743 Base-Backbone interact. energy: -0.597 local terms energy: -152.416698 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -48.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.606 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -491.682882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.682882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.682882 (E_RNA) where: Base-Base interactions energy: -352.009 where: short stacking energy: -126.448 Base-Backbone interact. energy: -0.618 local terms energy: -139.056759 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -32.704 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -333.470662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.470662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.470662 (E_RNA) where: Base-Base interactions energy: -223.901 where: short stacking energy: -93.614 Base-Backbone interact. energy: 1.048 local terms energy: -110.617696 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -268.690773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.690773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.690773 (E_RNA) where: Base-Base interactions energy: -155.569 where: short stacking energy: -79.425 Base-Backbone interact. energy: -1.039 local terms energy: -112.082956 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -16.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -213.326109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.326109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.326109 (E_RNA) where: Base-Base interactions energy: -123.550 where: short stacking energy: -46.629 Base-Backbone interact. energy: -1.084 local terms energy: -89.046930 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -3.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -143.468388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.468388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.468388 (E_RNA) where: Base-Base interactions energy: -49.728 where: short stacking energy: -28.439 Base-Backbone interact. energy: -0.052 local terms energy: -94.659179 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -165.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.721941 (E_RNA) where: Base-Base interactions energy: -73.949 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.490 local terms energy: -91.283068 where: bonds (distance) C4'-P energy: -31.269 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -563.034751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.034751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.034751 (E_RNA) where: Base-Base interactions energy: -404.184 where: short stacking energy: -162.420 Base-Backbone interact. energy: -0.486 local terms energy: -158.364069 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -48.978 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: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -562.327422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327422 (E_RNA) where: Base-Base interactions energy: -412.349 where: short stacking energy: -166.803 Base-Backbone interact. energy: -0.042 local terms energy: -149.936655 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -19.094 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: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -564.069096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.069096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.069096 (E_RNA) where: Base-Base interactions energy: -403.492 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.001 local terms energy: -160.576041 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -542.270734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.270734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.270734 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.001 local terms energy: -161.342942 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -488.938189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.938189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.938189 (E_RNA) where: Base-Base interactions energy: -351.267 where: short stacking energy: -136.113 Base-Backbone interact. energy: -1.000 local terms energy: -136.670687 where: bonds (distance) C4'-P energy: -23.311 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -18.193 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: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -286.509500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.509500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.509500 (E_RNA) where: Base-Base interactions energy: -183.339 where: short stacking energy: -71.741 Base-Backbone interact. energy: 0.228 local terms energy: -103.398529 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -5.726 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -241.164532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.164532 (E_RNA) where: Base-Base interactions energy: -139.096 where: short stacking energy: -59.989 Base-Backbone interact. energy: -1.148 local terms energy: -100.920630 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -1.070 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -195.621334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.621334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.621334 (E_RNA) where: Base-Base interactions energy: -90.839 where: short stacking energy: -52.262 Base-Backbone interact. energy: -0.678 local terms energy: -104.104389 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -148.853191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.853191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.853191 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -27.468 Base-Backbone interact. energy: -0.969 local terms energy: -81.614328 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -25.699 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: 6.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -136.215324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.215324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.215324 (E_RNA) where: Base-Base interactions energy: -52.751 where: short stacking energy: -26.424 Base-Backbone interact. energy: -0.174 local terms energy: -83.290805 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: 2.149 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -563.138683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.138683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.138683 (E_RNA) where: Base-Base interactions energy: -405.082 where: short stacking energy: -164.160 Base-Backbone interact. energy: -0.010 local terms energy: -158.046715 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -554.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.034510 (E_RNA) where: Base-Base interactions energy: -402.135 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.029 local terms energy: -151.870291 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -47.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -543.470326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.470326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.470326 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -148.826 Base-Backbone interact. energy: -0.576 local terms energy: -153.121520 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -44.257 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: 7 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -550.576150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.576150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.576150 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.002 local terms energy: -162.049147 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -48.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -488.094837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.094837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.094837 (E_RNA) where: Base-Base interactions energy: -343.697 where: short stacking energy: -132.634 Base-Backbone interact. energy: -0.846 local terms energy: -143.552155 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -35.049 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -346.831342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.831342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.831342 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -103.072 Base-Backbone interact. energy: -0.684 local terms energy: -132.356172 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -209.737350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.737350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.737350 (E_RNA) where: Base-Base interactions energy: -115.911 where: short stacking energy: -61.276 Base-Backbone interact. energy: -0.906 local terms energy: -92.920817 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -231.459844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.459844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.459844 (E_RNA) where: Base-Base interactions energy: -120.198 where: short stacking energy: -67.440 Base-Backbone interact. energy: -0.031 local terms energy: -111.231180 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -13.284 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: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -138.382483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.382483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.382483 (E_RNA) where: Base-Base interactions energy: -65.777 where: short stacking energy: -44.991 Base-Backbone interact. energy: 0.416 local terms energy: -73.240784 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -3.529 tors. eta vs tors. theta energy: 2.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -132.387126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.387126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.387126 (E_RNA) where: Base-Base interactions energy: -47.852 where: short stacking energy: -46.027 Base-Backbone interact. energy: -0.200 local terms energy: -84.335491 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -563.407268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.407268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.407268 (E_RNA) where: Base-Base interactions energy: -406.691 where: short stacking energy: -161.740 Base-Backbone interact. energy: -0.002 local terms energy: -156.714724 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -49.972 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -558.215113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.215113 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -163.664 Base-Backbone interact. energy: -0.006 local terms energy: -155.990424 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -48.398 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: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -546.462920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.462920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.462920 (E_RNA) where: Base-Base interactions energy: -390.160 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.844 local terms energy: -156.421797 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -46.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -549.814948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.814948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.814948 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.309 local terms energy: -157.698221 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -488.269481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.269481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.269481 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -127.181 Base-Backbone interact. energy: 0.621 local terms energy: -132.106096 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -295.631091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.631091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.631091 (E_RNA) where: Base-Base interactions energy: -182.840 where: short stacking energy: -79.610 Base-Backbone interact. energy: 0.371 local terms energy: -113.162138 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -13.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -201.839744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.839744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.839744 (E_RNA) where: Base-Base interactions energy: -108.664 where: short stacking energy: -49.625 Base-Backbone interact. energy: -0.667 local terms energy: -92.508805 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -226.544689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.544689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.544689 (E_RNA) where: Base-Base interactions energy: -144.996 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.973 local terms energy: -80.575230 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -140.640548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.640548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.640548 (E_RNA) where: Base-Base interactions energy: -52.797 where: short stacking energy: -47.919 Base-Backbone interact. energy: -0.486 local terms energy: -87.958008 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -137.878196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.878196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.878196 (E_RNA) where: Base-Base interactions energy: -48.609 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.541 local terms energy: -88.727867 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -572.486977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.486977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.486977 (E_RNA) where: Base-Base interactions energy: -403.372 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.243 local terms energy: -168.882314 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -559.855901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.855901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.855901 (E_RNA) where: Base-Base interactions energy: -400.969 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.002 local terms energy: -158.885524 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -27.451 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -27.399 tors. eta vs tors. theta energy: -46.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -553.254420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.254420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.254420 (E_RNA) where: Base-Base interactions energy: -396.855 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.960 local terms energy: -155.439312 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -535.608825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608825 (E_RNA) where: Base-Base interactions energy: -378.307 where: short stacking energy: -145.516 Base-Backbone interact. energy: -0.241 local terms energy: -157.060932 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -493.768414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768414 (E_RNA) where: Base-Base interactions energy: -353.085 where: short stacking energy: -131.961 Base-Backbone interact. energy: -1.135 local terms energy: -139.547855 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -300.022072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.022072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022072 (E_RNA) where: Base-Base interactions energy: -194.286 where: short stacking energy: -81.820 Base-Backbone interact. energy: -0.467 local terms energy: -105.269659 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -12.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -256.411171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.411171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.411171 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -75.432 Base-Backbone interact. energy: -0.966 local terms energy: -116.766314 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -185.779641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.779641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.779641 (E_RNA) where: Base-Base interactions energy: -91.025 where: short stacking energy: -47.546 Base-Backbone interact. energy: 1.382 local terms energy: -96.136972 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -1.372 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: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -176.471352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.471352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.471352 (E_RNA) where: Base-Base interactions energy: -97.997 where: short stacking energy: -52.570 Base-Backbone interact. energy: -0.500 local terms energy: -77.973965 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -4.782 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -129.447661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.447661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.447661 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -30.933 Base-Backbone interact. energy: 0.052 local terms energy: -90.856319 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -566.047291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.047291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.047291 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.032 local terms energy: -155.665252 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -22.790 tors. eta vs tors. theta energy: -49.326 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -564.017203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.017203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.017203 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.093 local terms energy: -162.004598 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -560.634117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634117 (E_RNA) where: Base-Base interactions energy: -404.844 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.001 local terms energy: -155.789462 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -533.812961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812961 (E_RNA) where: Base-Base interactions energy: -379.680 where: short stacking energy: -149.591 Base-Backbone interact. energy: -0.042 local terms energy: -154.091052 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -494.627615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.627615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.627615 (E_RNA) where: Base-Base interactions energy: -356.944 where: short stacking energy: -130.209 Base-Backbone interact. energy: -1.331 local terms energy: -136.353472 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -306.401201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.401201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.401201 (E_RNA) where: Base-Base interactions energy: -194.333 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.472 local terms energy: -111.596354 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -19.586 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -12.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -213.710449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.710449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.710449 (E_RNA) where: Base-Base interactions energy: -114.977 where: short stacking energy: -59.961 Base-Backbone interact. energy: -1.840 local terms energy: -96.893504 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -5.084 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -219.132274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.132274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132274 (E_RNA) where: Base-Base interactions energy: -125.928 where: short stacking energy: -53.550 Base-Backbone interact. energy: 0.101 local terms energy: -93.305846 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -177.325694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.325694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.325694 (E_RNA) where: Base-Base interactions energy: -93.798 where: short stacking energy: -59.290 Base-Backbone interact. energy: -0.829 local terms energy: -82.698593 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -138.617508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.617508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.617508 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -39.336 Base-Backbone interact. energy: 0.273 local terms energy: -83.078441 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -3.547 tors. eta vs tors. theta energy: -1.601 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: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -567.152701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152701 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.276 local terms energy: -166.479101 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -33.198 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -50.637 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: 88 Temperature: 0.950000 Total energy: -561.418661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.418661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.418661 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.060 local terms energy: -155.490526 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -34.987 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -47.635 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -562.094115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.094115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.094115 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.001 local terms energy: -162.535933 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -542.494099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.494099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.494099 (E_RNA) where: Base-Base interactions energy: -391.724 where: short stacking energy: -153.185 Base-Backbone interact. energy: -0.044 local terms energy: -151.023072 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -48.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -493.086015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.086015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.086015 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -133.014 Base-Backbone interact. energy: -0.788 local terms energy: -126.557451 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -24.674 flat angles C4'-P-C4' energy: -31.709 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -348.146070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.146070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.146070 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -88.409 Base-Backbone interact. energy: 0.106 local terms energy: -116.865966 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -25.254 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: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -192.475251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.475251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.475251 (E_RNA) where: Base-Base interactions energy: -98.280 where: short stacking energy: -57.200 Base-Backbone interact. energy: -1.723 local terms energy: -92.472736 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -6.786 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: 8 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -230.210600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.210600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.210600 (E_RNA) where: Base-Base interactions energy: -134.757 where: short stacking energy: -61.178 Base-Backbone interact. energy: -0.415 local terms energy: -95.038609 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -27.533 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -142.310546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.310546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.310546 (E_RNA) where: Base-Base interactions energy: -59.201 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.492 local terms energy: -82.617575 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -126.226532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.226532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.226532 (E_RNA) where: Base-Base interactions energy: -45.039 where: short stacking energy: -34.840 Base-Backbone interact. energy: -0.487 local terms energy: -80.700527 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -5.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -563.812658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.812658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.812658 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -156.165 Base-Backbone interact. energy: -0.001 local terms energy: -159.484297 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -32.586 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -562.739478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.739478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.739478 (E_RNA) where: Base-Base interactions energy: -402.601 where: short stacking energy: -158.478 Base-Backbone interact. energy: -0.026 local terms energy: -160.112637 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -563.763647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.763647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.763647 (E_RNA) where: Base-Base interactions energy: -402.975 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.005 local terms energy: -160.783452 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.023 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: 89 Temperature: 1.050000 Total energy: -543.767127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.767127 (E_RNA) where: Base-Base interactions energy: -389.135 where: short stacking energy: -157.155 Base-Backbone interact. energy: -0.315 local terms energy: -157.499588 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.182 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -494.628172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.628172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.628172 (E_RNA) where: Base-Base interactions energy: -358.854 where: short stacking energy: -126.971 Base-Backbone interact. energy: -0.508 local terms energy: -135.266526 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -38.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -330.997738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.997738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.997738 (E_RNA) where: Base-Base interactions energy: -228.196 where: short stacking energy: -85.091 Base-Backbone interact. energy: 0.253 local terms energy: -103.054500 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -156.421514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.421514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.421514 (E_RNA) where: Base-Base interactions energy: -61.777 where: short stacking energy: -43.795 Base-Backbone interact. energy: -0.481 local terms energy: -94.163536 where: bonds (distance) C4'-P energy: -13.666 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -4.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -211.725503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.725503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.725503 (E_RNA) where: Base-Base interactions energy: -111.131 where: short stacking energy: -65.240 Base-Backbone interact. energy: -0.935 local terms energy: -100.129089 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -8.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -135.832258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.832258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.832258 (E_RNA) where: Base-Base interactions energy: -58.564 where: short stacking energy: -29.338 Base-Backbone interact. energy: 0.682 local terms energy: -77.950875 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: 4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -165.505484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.505484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.505484 (E_RNA) where: Base-Base interactions energy: -79.056 where: short stacking energy: -44.972 Base-Backbone interact. energy: -0.883 local terms energy: -85.566008 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -570.871144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.871144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.871144 (E_RNA) where: Base-Base interactions energy: -400.659 where: short stacking energy: -158.163 Base-Backbone interact. energy: -0.002 local terms energy: -170.210104 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -560.625405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.625405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.625405 (E_RNA) where: Base-Base interactions energy: -401.429 where: short stacking energy: -163.712 Base-Backbone interact. energy: -0.004 local terms energy: -159.193174 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -49.428 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: 90 Temperature: 1.000000 Total energy: -546.844851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.844851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.844851 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -155.853 Base-Backbone interact. energy: -0.022 local terms energy: -151.051725 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -544.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.311636 (E_RNA) where: Base-Base interactions energy: -399.654 where: short stacking energy: -152.939 Base-Backbone interact. energy: -0.005 local terms energy: -146.093552 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -50.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -491.633635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.633635 (E_RNA) where: Base-Base interactions energy: -348.127 where: short stacking energy: -132.420 Base-Backbone interact. energy: 0.086 local terms energy: -143.593181 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -33.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -383.004511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.004511 (E_RNA) where: Base-Base interactions energy: -263.819 where: short stacking energy: -112.579 Base-Backbone interact. energy: -0.433 local terms energy: -118.753292 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -233.859396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.859396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.859396 (E_RNA) where: Base-Base interactions energy: -129.718 where: short stacking energy: -73.986 Base-Backbone interact. energy: -1.279 local terms energy: -102.862072 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -143.267478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.267478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.267478 (E_RNA) where: Base-Base interactions energy: -66.409 where: short stacking energy: -30.744 Base-Backbone interact. energy: -0.530 local terms energy: -76.328126 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: 6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -153.509898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.509898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.509898 (E_RNA) where: Base-Base interactions energy: -72.919 where: short stacking energy: -43.613 Base-Backbone interact. energy: 1.063 local terms energy: -81.654300 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -0.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -129.347135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.347135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.347135 (E_RNA) where: Base-Base interactions energy: -38.107 where: short stacking energy: -30.628 Base-Backbone interact. energy: 0.884 local terms energy: -92.410699 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -564.741022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.741022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.741022 (E_RNA) where: Base-Base interactions energy: -400.180 where: short stacking energy: -161.107 Base-Backbone interact. energy: -0.008 local terms energy: -164.552435 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -27.939 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -549.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.357432 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -152.682 Base-Backbone interact. energy: -0.004 local terms energy: -152.726819 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -546.069768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.069768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.069768 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.026 local terms energy: -154.413975 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -50.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -539.559353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559353 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -155.480 Base-Backbone interact. energy: 0.021 local terms energy: -144.769777 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -491.807580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.807580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.807580 (E_RNA) where: Base-Base interactions energy: -355.687 where: short stacking energy: -125.679 Base-Backbone interact. energy: 0.477 local terms energy: -136.598174 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -24.916 tors. eta vs tors. theta energy: -32.166 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: 91 Temperature: 1.150000 Total energy: -358.826569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.826569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.826569 (E_RNA) where: Base-Base interactions energy: -232.225 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.069 local terms energy: -126.532571 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -24.454 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: 91 Temperature: 1.200000 Total energy: -229.436723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.436723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436723 (E_RNA) where: Base-Base interactions energy: -119.952 where: short stacking energy: -67.505 Base-Backbone interact. energy: 0.502 local terms energy: -110.540025 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -165.538145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.538145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.538145 (E_RNA) where: Base-Base interactions energy: -72.546 where: short stacking energy: -65.069 Base-Backbone interact. energy: -0.151 local terms energy: -92.841208 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -135.175823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.175823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.175823 (E_RNA) where: Base-Base interactions energy: -35.245 where: short stacking energy: -19.370 Base-Backbone interact. energy: -0.696 local terms energy: -99.235644 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: 5.690 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -128.623812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.623812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.623812 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -43.028 Base-Backbone interact. energy: -1.661 local terms energy: -66.364596 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.811 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: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -566.161033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.161033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.161033 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -161.566 Base-Backbone interact. energy: -0.001 local terms energy: -162.395728 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -47.434 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -551.025492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.025492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025492 (E_RNA) where: Base-Base interactions energy: -395.444 where: short stacking energy: -153.148 Base-Backbone interact. energy: -0.000 local terms energy: -155.667116 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -49.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -541.020594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.020594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.020594 (E_RNA) where: Base-Base interactions energy: -380.735 where: short stacking energy: -149.281 Base-Backbone interact. energy: -0.031 local terms energy: -160.254485 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.872 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.248 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -529.384355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.384355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.384355 (E_RNA) where: Base-Base interactions energy: -376.296 where: short stacking energy: -144.828 Base-Backbone interact. energy: -0.118 local terms energy: -152.970985 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -44.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -499.164011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.164011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.164011 (E_RNA) where: Base-Base interactions energy: -362.854 where: short stacking energy: -138.790 Base-Backbone interact. energy: -0.717 local terms energy: -135.592654 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -361.936595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.936595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.936595 (E_RNA) where: Base-Base interactions energy: -230.228 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.899 local terms energy: -130.809669 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -30.078 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: 92 Temperature: 1.200000 Total energy: -235.055039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.055039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.055039 (E_RNA) where: Base-Base interactions energy: -133.248 where: short stacking energy: -81.274 Base-Backbone interact. energy: -0.666 local terms energy: -101.140977 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -18.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -161.680771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.680771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.680771 (E_RNA) where: Base-Base interactions energy: -63.499 where: short stacking energy: -47.416 Base-Backbone interact. energy: -1.419 local terms energy: -96.762041 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -7.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -138.777034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.777034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.777034 (E_RNA) where: Base-Base interactions energy: -50.045 where: short stacking energy: -43.775 Base-Backbone interact. energy: -1.123 local terms energy: -87.608936 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -136.916681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.916681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.916681 (E_RNA) where: Base-Base interactions energy: -61.439 where: short stacking energy: -39.654 Base-Backbone interact. energy: 0.613 local terms energy: -76.091017 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: 7.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -564.600016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.600016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.600016 (E_RNA) where: Base-Base interactions energy: -408.260 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.005 local terms energy: -156.334723 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -48.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -553.131114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.131114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.131114 (E_RNA) where: Base-Base interactions energy: -389.436 where: short stacking energy: -155.103 Base-Backbone interact. energy: -0.001 local terms energy: -163.694372 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -545.537068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.537068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.537068 (E_RNA) where: Base-Base interactions energy: -396.959 where: short stacking energy: -150.482 Base-Backbone interact. energy: -0.096 local terms energy: -148.482798 where: bonds (distance) C4'-P energy: -21.495 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -27.034 tors. eta vs tors. theta energy: -43.822 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: 93 Temperature: 1.050000 Total energy: -535.020441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020441 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -150.234 Base-Backbone interact. energy: -0.005 local terms energy: -161.215288 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.166 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -499.384649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.384649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384649 (E_RNA) where: Base-Base interactions energy: -362.307 where: short stacking energy: -137.010 Base-Backbone interact. energy: 0.363 local terms energy: -137.441114 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -364.323333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.323333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.323333 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -99.094 Base-Backbone interact. energy: -0.296 local terms energy: -111.912713 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -23.916 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: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -260.258360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.258360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.258360 (E_RNA) where: Base-Base interactions energy: -141.564 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.247 local terms energy: -118.448115 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -16.640 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -172.031963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.031963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.031963 (E_RNA) where: Base-Base interactions energy: -90.821 where: short stacking energy: -35.262 Base-Backbone interact. energy: -0.006 local terms energy: -81.204238 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -25.242 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -2.865 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -142.800449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.800449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.800449 (E_RNA) where: Base-Base interactions energy: -58.448 where: short stacking energy: -40.293 Base-Backbone interact. energy: -0.483 local terms energy: -87.212704 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: 1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.646500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.646500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.646500 (E_RNA) where: Base-Base interactions energy: -53.855 where: short stacking energy: -40.652 Base-Backbone interact. energy: 0.272 local terms energy: -74.205052 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -565.384557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.384557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.384557 (E_RNA) where: Base-Base interactions energy: -404.888 where: short stacking energy: -165.733 Base-Backbone interact. energy: -0.005 local terms energy: -161.195758 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -49.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -556.189464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.189464 (E_RNA) where: Base-Base interactions energy: -403.424 where: short stacking energy: -163.496 Base-Backbone interact. energy: -0.242 local terms energy: -152.523216 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -540.040322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.040322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.040322 (E_RNA) where: Base-Base interactions energy: -395.880 where: short stacking energy: -157.801 Base-Backbone interact. energy: -0.007 local terms energy: -144.153999 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -26.055 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -50.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -549.294125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.294125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.294125 (E_RNA) where: Base-Base interactions energy: -394.828 where: short stacking energy: -153.737 Base-Backbone interact. energy: -0.608 local terms energy: -154.931519 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.606 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -488.740959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.740959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.740959 (E_RNA) where: Base-Base interactions energy: -348.753 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.652 local terms energy: -139.335848 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -403.820261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.820261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820261 (E_RNA) where: Base-Base interactions energy: -278.861 where: short stacking energy: -116.024 Base-Backbone interact. energy: -1.083 local terms energy: -123.876428 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -264.284005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.284005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.284005 (E_RNA) where: Base-Base interactions energy: -156.729 where: short stacking energy: -76.968 Base-Backbone interact. energy: -0.739 local terms energy: -106.816112 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -17.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -233.486380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.486380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.486380 (E_RNA) where: Base-Base interactions energy: -131.255 where: short stacking energy: -79.695 Base-Backbone interact. energy: -0.803 local terms energy: -102.209711 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -9.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -138.169985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.169985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169985 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -30.777 Base-Backbone interact. energy: 0.850 local terms energy: -97.954072 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -129.403260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.403260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.403260 (E_RNA) where: Base-Base interactions energy: -43.047 where: short stacking energy: -28.138 Base-Backbone interact. energy: -1.242 local terms energy: -85.114140 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -564.250331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.250331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250331 (E_RNA) where: Base-Base interactions energy: -399.321 where: short stacking energy: -155.981 Base-Backbone interact. energy: 0.141 local terms energy: -165.070328 where: bonds (distance) C4'-P energy: -29.819 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -553.787224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.787224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.787224 (E_RNA) where: Base-Base interactions energy: -398.690 where: short stacking energy: -160.299 Base-Backbone interact. energy: -0.938 local terms energy: -154.159405 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -547.775348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.775348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.775348 (E_RNA) where: Base-Base interactions energy: -395.771 where: short stacking energy: -156.780 Base-Backbone interact. energy: -0.010 local terms energy: -151.994040 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -45.097 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: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -531.181089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.181089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.181089 (E_RNA) where: Base-Base interactions energy: -382.831 where: short stacking energy: -146.519 Base-Backbone interact. energy: -0.041 local terms energy: -148.308546 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -489.076622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.076622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.076622 (E_RNA) where: Base-Base interactions energy: -348.572 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.406 local terms energy: -140.098126 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -393.764573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.764573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.764573 (E_RNA) where: Base-Base interactions energy: -266.379 where: short stacking energy: -113.112 Base-Backbone interact. energy: 0.127 local terms energy: -127.513233 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -31.678 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: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -226.557260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.557260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.557260 (E_RNA) where: Base-Base interactions energy: -111.645 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.705 local terms energy: -114.207136 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -8.822 tors. eta vs tors. theta energy: -19.327 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -190.538285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.538285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.538285 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -55.258 Base-Backbone interact. energy: 0.264 local terms energy: -90.172127 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -125.282181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.282181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.282181 (E_RNA) where: Base-Base interactions energy: -48.553 where: short stacking energy: -30.130 Base-Backbone interact. energy: 0.240 local terms energy: -76.969364 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: 7.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -126.942424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.942424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.942424 (E_RNA) where: Base-Base interactions energy: -41.517 where: short stacking energy: -31.925 Base-Backbone interact. energy: -0.276 local terms energy: -85.149714 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -566.908774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.908774 (E_RNA) where: Base-Base interactions energy: -404.567 where: short stacking energy: -156.593 Base-Backbone interact. energy: 0.393 local terms energy: -163.219057 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -49.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -562.201273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.201273 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.396 local terms energy: -163.967211 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -51.597 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: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.349855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.349855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.349855 (E_RNA) where: Base-Base interactions energy: -399.264 where: short stacking energy: -159.764 Base-Backbone interact. energy: -0.001 local terms energy: -159.084259 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -28.212 tors. eta vs tors. theta energy: -51.130 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: 96 Temperature: 1.050000 Total energy: -536.598148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.598148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.598148 (E_RNA) where: Base-Base interactions energy: -393.297 where: short stacking energy: -157.917 Base-Backbone interact. energy: -0.122 local terms energy: -143.502774 where: bonds (distance) C4'-P energy: -20.450 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -501.482486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.482486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.482486 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.808 local terms energy: -131.059353 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -385.701342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.701342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.701342 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -92.076 Base-Backbone interact. energy: -0.336 local terms energy: -120.038982 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -26.248 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: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -238.232351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.232351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.232351 (E_RNA) where: Base-Base interactions energy: -118.898 where: short stacking energy: -66.716 Base-Backbone interact. energy: -1.283 local terms energy: -118.051400 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -217.807076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.807076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.807076 (E_RNA) where: Base-Base interactions energy: -119.767 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.251 local terms energy: -97.789004 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -11.539 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: 96 Temperature: 1.300000 Total energy: -135.411365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.411365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.411365 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.368 local terms energy: -77.851166 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -143.791163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.791163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.791163 (E_RNA) where: Base-Base interactions energy: -66.524 where: short stacking energy: -38.360 Base-Backbone interact. energy: -0.146 local terms energy: -77.347410 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -567.931083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.931083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.931083 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.174 local terms energy: -171.078220 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -560.632970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.632970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.632970 (E_RNA) where: Base-Base interactions energy: -403.835 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.001 local terms energy: -156.797405 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -34.974 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -47.954 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: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -556.592691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.592691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.592691 (E_RNA) where: Base-Base interactions energy: -399.639 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.421 local terms energy: -156.533517 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -50.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -544.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.421436 (E_RNA) where: Base-Base interactions energy: -397.995 where: short stacking energy: -154.791 Base-Backbone interact. energy: -0.013 local terms energy: -146.413152 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -30.468 flat angles P-C4'-P energy: -22.741 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: 5, replica: 3 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -494.303654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.303654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.303654 (E_RNA) where: Base-Base interactions energy: -354.256 where: short stacking energy: -136.198 Base-Backbone interact. energy: -0.893 local terms energy: -139.154604 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -38.898 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: 97 Temperature: 1.150000 Total energy: -387.138915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.138915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.138915 (E_RNA) where: Base-Base interactions energy: -282.689 where: short stacking energy: -101.710 Base-Backbone interact. energy: -0.440 local terms energy: -104.010498 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -24.428 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: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -218.761407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.761407 (E_RNA) where: Base-Base interactions energy: -121.600 where: short stacking energy: -65.381 Base-Backbone interact. energy: -0.776 local terms energy: -96.385965 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -201.435930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.435930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.435930 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.685 local terms energy: -104.234105 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -124.952707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.952707 (E_RNA) where: Base-Base interactions energy: -27.122 where: short stacking energy: -20.845 Base-Backbone interact. energy: -0.934 local terms energy: -96.896950 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -144.374071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.374071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.374071 (E_RNA) where: Base-Base interactions energy: -70.875 where: short stacking energy: -47.598 Base-Backbone interact. energy: 0.946 local terms energy: -74.444797 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: 1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -560.995359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.995359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.995359 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.001 local terms energy: -164.380390 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.468 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -562.810901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.810901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.810901 (E_RNA) where: Base-Base interactions energy: -398.376 where: short stacking energy: -157.936 Base-Backbone interact. energy: -0.284 local terms energy: -164.892231 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -36.602 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -558.802290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.802290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.802290 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -159.003 Base-Backbone interact. energy: -0.003 local terms energy: -163.932820 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -24.537 tors. eta vs tors. theta energy: -49.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -554.886325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.886325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.886325 (E_RNA) where: Base-Base interactions energy: -403.503 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.122 local terms energy: -151.261259 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -25.174 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -495.783116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.783116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.783116 (E_RNA) where: Base-Base interactions energy: -362.091 where: short stacking energy: -133.130 Base-Backbone interact. energy: -0.609 local terms energy: -133.082433 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -34.701 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: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -385.820033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.820033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.820033 (E_RNA) where: Base-Base interactions energy: -256.183 where: short stacking energy: -104.891 Base-Backbone interact. energy: -0.160 local terms energy: -129.704632 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -231.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.552134 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -69.982 Base-Backbone interact. energy: 0.201 local terms energy: -89.664663 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -27.839 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -206.396265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.396265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.396265 (E_RNA) where: Base-Base interactions energy: -113.040 where: short stacking energy: -58.172 Base-Backbone interact. energy: 0.343 local terms energy: -93.698618 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -5.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -139.925889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.925889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.925889 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -43.140 Base-Backbone interact. energy: -0.708 local terms energy: -87.224157 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: 1.701 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: 98 Temperature: 1.350000 Total energy: -137.655400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.655400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.655400 (E_RNA) where: Base-Base interactions energy: -58.968 where: short stacking energy: -46.130 Base-Backbone interact. energy: -0.408 local terms energy: -79.363412 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -567.398918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.398918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.398918 (E_RNA) where: Base-Base interactions energy: -404.554 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -163.954865 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -30.514 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -561.901774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.901774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.901774 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -157.223 Base-Backbone interact. energy: -0.044 local terms energy: -160.908860 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -554.618482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.618482 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.004 local terms energy: -161.040802 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -546.673509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.673509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.673509 (E_RNA) where: Base-Base interactions energy: -391.485 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.004 local terms energy: -155.184721 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -487.423410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.423410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.423410 (E_RNA) where: Base-Base interactions energy: -358.983 where: short stacking energy: -129.733 Base-Backbone interact. energy: -0.695 local terms energy: -127.744766 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.797 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: 99 Temperature: 1.150000 Total energy: -404.885300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.885300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.885300 (E_RNA) where: Base-Base interactions energy: -265.972 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.319 local terms energy: -139.739673 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -224.659698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.659698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.659698 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -51.683 Base-Backbone interact. energy: -0.139 local terms energy: -97.838348 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -7.613 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: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -209.249360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.249360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.249360 (E_RNA) where: Base-Base interactions energy: -116.896 where: short stacking energy: -51.771 Base-Backbone interact. energy: -0.402 local terms energy: -91.950790 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -6.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -151.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.426539 (E_RNA) where: Base-Base interactions energy: -51.806 where: short stacking energy: -49.174 Base-Backbone interact. energy: -0.345 local terms energy: -99.274927 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -27.073 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -134.536411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.536411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.536411 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -48.892 Base-Backbone interact. energy: -0.392 local terms energy: -81.545667 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -560.546886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.546886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.546886 (E_RNA) where: Base-Base interactions energy: -400.945 where: short stacking energy: -153.724 Base-Backbone interact. energy: -0.081 local terms energy: -159.520962 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -561.843545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.843545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.843545 (E_RNA) where: Base-Base interactions energy: -403.759 where: short stacking energy: -159.694 Base-Backbone interact. energy: -0.239 local terms energy: -158.023257 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -554.160909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.160909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.160909 (E_RNA) where: Base-Base interactions energy: -399.459 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.193 local terms energy: -154.508913 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -548.669843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.669843 (E_RNA) where: Base-Base interactions energy: -388.889 where: short stacking energy: -147.340 Base-Backbone interact. energy: -0.122 local terms energy: -159.658659 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.113 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: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -489.133994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.133994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.133994 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -132.685 Base-Backbone interact. energy: -1.328 local terms energy: -126.355235 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -33.018 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: 100 Temperature: 1.150000 Total energy: -415.798405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.798405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.798405 (E_RNA) where: Base-Base interactions energy: -281.025 where: short stacking energy: -109.511 Base-Backbone interact. energy: -0.290 local terms energy: -134.482984 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -205.501481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.501481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.501481 (E_RNA) where: Base-Base interactions energy: -105.705 where: short stacking energy: -58.781 Base-Backbone interact. energy: -0.364 local terms energy: -99.431847 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -8.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -214.639509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.639509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.639509 (E_RNA) where: Base-Base interactions energy: -113.621 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.306 local terms energy: -100.723265 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -140.355180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.355180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.355180 (E_RNA) where: Base-Base interactions energy: -53.340 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.607 local terms energy: -86.408826 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: 6.961 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -143.844033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.844033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.844033 (E_RNA) where: Base-Base interactions energy: -69.559 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.487 local terms energy: -73.797581 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -3.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -555.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762203 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.031 local terms energy: -155.013074 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.063 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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -556.568399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.568399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.568399 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.001 local terms energy: -154.969728 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -45.642 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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -543.455124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.455124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.455124 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -154.550 Base-Backbone interact. energy: 1.629 local terms energy: -151.531902 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.961 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: 1 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -554.816965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.816965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.816965 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -153.948 Base-Backbone interact. energy: -0.000 local terms energy: -162.682210 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.537 tors. eta vs tors. theta energy: -44.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -494.944880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.944880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.944880 (E_RNA) where: Base-Base interactions energy: -359.978 where: short stacking energy: -135.002 Base-Backbone interact. energy: -1.525 local terms energy: -133.441960 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -423.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.282830 (E_RNA) where: Base-Base interactions energy: -289.565 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.176 local terms energy: -133.541433 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -244.589009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.589009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.589009 (E_RNA) where: Base-Base interactions energy: -154.735 where: short stacking energy: -59.243 Base-Backbone interact. energy: -1.064 local terms energy: -88.789947 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -21.915 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -7.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -222.512001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.512001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.512001 (E_RNA) where: Base-Base interactions energy: -133.834 where: short stacking energy: -64.099 Base-Backbone interact. energy: 0.462 local terms energy: -89.140139 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -7.034 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: 101 Temperature: 1.300000 Total energy: -155.095909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.095909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.095909 (E_RNA) where: Base-Base interactions energy: -59.751 where: short stacking energy: -44.973 Base-Backbone interact. energy: -0.635 local terms energy: -94.709947 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -10.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -132.243551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.243551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.243551 (E_RNA) where: Base-Base interactions energy: -41.856 where: short stacking energy: -42.156 Base-Backbone interact. energy: 1.526 local terms energy: -92.217685 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -3.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -568.001771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.001771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001771 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -157.727 Base-Backbone interact. energy: -0.197 local terms energy: -162.285461 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -48.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -557.614425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.614425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.614425 (E_RNA) where: Base-Base interactions energy: -405.238 where: short stacking energy: -160.670 Base-Backbone interact. energy: -0.036 local terms energy: -152.340383 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -47.900 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: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -540.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.833880 (E_RNA) where: Base-Base interactions energy: -381.480 where: short stacking energy: -149.329 Base-Backbone interact. energy: -0.015 local terms energy: -159.339491 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -44.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -542.810178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.810178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.810178 (E_RNA) where: Base-Base interactions energy: -388.986 where: short stacking energy: -152.737 Base-Backbone interact. energy: -0.011 local terms energy: -153.812875 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -496.404935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.404935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.404935 (E_RNA) where: Base-Base interactions energy: -353.627 where: short stacking energy: -128.235 Base-Backbone interact. energy: -1.124 local terms energy: -141.654489 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -35.763 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: 10 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -411.219763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.219763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.219763 (E_RNA) where: Base-Base interactions energy: -282.542 where: short stacking energy: -122.319 Base-Backbone interact. energy: -0.227 local terms energy: -128.551129 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -33.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -232.436936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.436936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.436936 (E_RNA) where: Base-Base interactions energy: -131.875 where: short stacking energy: -78.245 Base-Backbone interact. energy: -0.776 local terms energy: -99.786020 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -211.651650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.651650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.651650 (E_RNA) where: Base-Base interactions energy: -112.732 where: short stacking energy: -65.730 Base-Backbone interact. energy: -0.494 local terms energy: -98.426018 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -132.875807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.875807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.875807 (E_RNA) where: Base-Base interactions energy: -49.458 where: short stacking energy: -35.785 Base-Backbone interact. energy: -1.086 local terms energy: -82.331911 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: 3.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -122.525829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.525829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.525829 (E_RNA) where: Base-Base interactions energy: -31.244 where: short stacking energy: -27.473 Base-Backbone interact. energy: -0.510 local terms energy: -90.771656 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -559.814220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.814220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.814220 (E_RNA) where: Base-Base interactions energy: -402.127 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.012 local terms energy: -158.416217 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -558.625296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.625296 (E_RNA) where: Base-Base interactions energy: -395.980 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.042 local terms energy: -162.603770 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -533.462989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.462989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.462989 (E_RNA) where: Base-Base interactions energy: -382.467 where: short stacking energy: -148.750 Base-Backbone interact. energy: -0.034 local terms energy: -150.962197 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -45.425 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: 103 Temperature: 1.050000 Total energy: -557.665145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.665145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.665145 (E_RNA) where: Base-Base interactions energy: -392.551 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.295 local terms energy: -164.819106 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -51.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -503.239816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.239816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.239816 (E_RNA) where: Base-Base interactions energy: -364.543 where: short stacking energy: -132.581 Base-Backbone interact. energy: 0.389 local terms energy: -139.085755 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -409.502768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.502768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.502768 (E_RNA) where: Base-Base interactions energy: -276.568 where: short stacking energy: -103.913 Base-Backbone interact. energy: -0.357 local terms energy: -132.577566 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -239.904588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.904588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.904588 (E_RNA) where: Base-Base interactions energy: -139.180 where: short stacking energy: -71.032 Base-Backbone interact. energy: -1.107 local terms energy: -99.617284 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -13.132 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -229.696831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.696831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.696831 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -54.387 Base-Backbone interact. energy: -0.625 local terms energy: -98.078057 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -4.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -161.154486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.154486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.154486 (E_RNA) where: Base-Base interactions energy: -84.326 where: short stacking energy: -31.504 Base-Backbone interact. energy: 0.088 local terms energy: -76.916563 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: 10.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -182.271780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.271780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.271780 (E_RNA) where: Base-Base interactions energy: -105.149 where: short stacking energy: -64.147 Base-Backbone interact. energy: -0.278 local terms energy: -76.844740 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -5.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -565.247698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.247698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.247698 (E_RNA) where: Base-Base interactions energy: -397.515 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.003 local terms energy: -167.729725 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -550.052797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.052797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.052797 (E_RNA) where: Base-Base interactions energy: -396.495 where: short stacking energy: -152.551 Base-Backbone interact. energy: -0.003 local terms energy: -153.554750 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -541.707849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.707849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.707849 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.900 local terms energy: -155.970164 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -30.041 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -529.387420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.387420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.387420 (E_RNA) where: Base-Base interactions energy: -383.855 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.035 local terms energy: -146.469910 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -47.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -499.597094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.597094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.597094 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -130.680 Base-Backbone interact. energy: -0.646 local terms energy: -140.288143 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -39.080 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: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -422.365398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.365398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.365398 (E_RNA) where: Base-Base interactions energy: -298.745 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.251 local terms energy: -123.369677 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -32.668 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: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -241.685637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.685637 (E_RNA) where: Base-Base interactions energy: -129.338 where: short stacking energy: -55.633 Base-Backbone interact. energy: -0.416 local terms energy: -111.931281 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -230.377704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.377704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.377704 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -52.402 Base-Backbone interact. energy: -1.667 local terms energy: -98.144816 where: bonds (distance) C4'-P energy: -31.211 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -210.665576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.665576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.665576 (E_RNA) where: Base-Base interactions energy: -125.182 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.904 local terms energy: -84.579416 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -29.762 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -6.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -147.778507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.778507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778507 (E_RNA) where: Base-Base interactions energy: -68.327 where: short stacking energy: -38.231 Base-Backbone interact. energy: -0.488 local terms energy: -80.982408 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -31.887 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: 7.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.018 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -560.806398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.806398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.806398 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.011 local terms energy: -165.184601 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -33.115 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -50.026 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -558.685433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.685433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.685433 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.002 local terms energy: -156.862591 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -49.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -542.501568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.501568 (E_RNA) where: Base-Base interactions energy: -391.989 where: short stacking energy: -157.424 Base-Backbone interact. energy: -0.031 local terms energy: -150.481787 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -539.888881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.888881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.888881 (E_RNA) where: Base-Base interactions energy: -394.314 where: short stacking energy: -150.398 Base-Backbone interact. energy: -0.014 local terms energy: -148.022072 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -43.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -490.192314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192314 (E_RNA) where: Base-Base interactions energy: -350.490 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.132 local terms energy: -139.569782 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -419.238464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.238464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.238464 (E_RNA) where: Base-Base interactions energy: -295.580 where: short stacking energy: -120.079 Base-Backbone interact. energy: -0.292 local terms energy: -123.365933 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -253.777517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.777517 (E_RNA) where: Base-Base interactions energy: -151.424 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.816 local terms energy: -101.537450 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -8.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -227.178744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.178744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.178744 (E_RNA) where: Base-Base interactions energy: -133.520 where: short stacking energy: -63.687 Base-Backbone interact. energy: -0.603 local terms energy: -93.056125 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -8.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -190.233147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.233147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233147 (E_RNA) where: Base-Base interactions energy: -102.683 where: short stacking energy: -44.796 Base-Backbone interact. energy: -0.112 local terms energy: -87.438702 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -143.943038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.943038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.943038 (E_RNA) where: Base-Base interactions energy: -68.984 where: short stacking energy: -46.269 Base-Backbone interact. energy: -1.439 local terms energy: -73.520080 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: 2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -569.363279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.363279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.363279 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -161.197 Base-Backbone interact. energy: -0.104 local terms energy: -171.244594 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -557.883182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883182 (E_RNA) where: Base-Base interactions energy: -400.730 where: short stacking energy: -160.573 Base-Backbone interact. energy: -0.000 local terms energy: -157.152598 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -47.713 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: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -541.771946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.771946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.771946 (E_RNA) where: Base-Base interactions energy: -392.383 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.002 local terms energy: -149.387586 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -535.216378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.216378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.216378 (E_RNA) where: Base-Base interactions energy: -387.352 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.357 local terms energy: -147.507332 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -30.544 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -45.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -480.904373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.904373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.904373 (E_RNA) where: Base-Base interactions energy: -352.986 where: short stacking energy: -127.407 Base-Backbone interact. energy: -1.180 local terms energy: -126.737633 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -423.582272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.582272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.582272 (E_RNA) where: Base-Base interactions energy: -286.458 where: short stacking energy: -114.593 Base-Backbone interact. energy: -0.188 local terms energy: -136.935643 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -34.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -258.382993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.382993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.382993 (E_RNA) where: Base-Base interactions energy: -151.538 where: short stacking energy: -61.290 Base-Backbone interact. energy: -0.469 local terms energy: -106.798005 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -10.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -208.377172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.377172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.377172 (E_RNA) where: Base-Base interactions energy: -119.172 where: short stacking energy: -58.091 Base-Backbone interact. energy: -0.878 local terms energy: -88.327080 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: 0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -184.075511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.075511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.075511 (E_RNA) where: Base-Base interactions energy: -98.134 where: short stacking energy: -45.879 Base-Backbone interact. energy: 1.000 local terms energy: -86.940879 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -132.208969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.208969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.208969 (E_RNA) where: Base-Base interactions energy: -52.862 where: short stacking energy: -36.535 Base-Backbone interact. energy: -0.127 local terms energy: -79.220686 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -574.709818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.709818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.709818 (E_RNA) where: Base-Base interactions energy: -414.996 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.002 local terms energy: -159.712041 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -50.625 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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -549.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.823645 (E_RNA) where: Base-Base interactions energy: -391.600 where: short stacking energy: -148.759 Base-Backbone interact. energy: -0.001 local terms energy: -158.222206 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -47.288 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: 107 Temperature: 1.000000 Total energy: -556.832873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832873 (E_RNA) where: Base-Base interactions energy: -390.429 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.004 local terms energy: -167.124103 where: bonds (distance) C4'-P energy: -28.091 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -494.625540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.625540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.625540 (E_RNA) where: Base-Base interactions energy: -353.173 where: short stacking energy: -125.849 Base-Backbone interact. energy: 0.854 local terms energy: -142.306297 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -543.580507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.580507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.580507 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -151.527 Base-Backbone interact. energy: -0.004 local terms energy: -154.309159 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.889 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: 2.099 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -423.050227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.050227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.050227 (E_RNA) where: Base-Base interactions energy: -281.919 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.714 local terms energy: -140.416895 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -284.969172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.969172 (E_RNA) where: Base-Base interactions energy: -182.775 where: short stacking energy: -87.034 Base-Backbone interact. energy: -2.431 local terms energy: -100.032204 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -243.199195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.199195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.199195 (E_RNA) where: Base-Base interactions energy: -145.433 where: short stacking energy: -84.907 Base-Backbone interact. energy: 0.230 local terms energy: -97.996975 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -15.391 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: 107 Temperature: 1.300000 Total energy: -163.465418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.465418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.465418 (E_RNA) where: Base-Base interactions energy: -93.850 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.535 local terms energy: -69.080217 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -129.166327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.166327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.166327 (E_RNA) where: Base-Base interactions energy: -44.329 where: short stacking energy: -36.284 Base-Backbone interact. energy: -0.868 local terms energy: -84.697614 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -11.234 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: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -567.483057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.483057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.483057 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.001 local terms energy: -160.449653 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -546.511898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.511898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.511898 (E_RNA) where: Base-Base interactions energy: -393.054 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.059 local terms energy: -153.398485 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -45.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -552.027540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.027540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.027540 (E_RNA) where: Base-Base interactions energy: -402.053 where: short stacking energy: -157.352 Base-Backbone interact. energy: -0.010 local terms energy: -149.964697 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -508.182110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.182110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.182110 (E_RNA) where: Base-Base interactions energy: -373.103 where: short stacking energy: -137.556 Base-Backbone interact. energy: -1.459 local terms energy: -133.620629 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -540.702125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.702125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.702125 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -156.038 Base-Backbone interact. energy: -0.404 local terms energy: -154.372317 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -436.589620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.589620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.589620 (E_RNA) where: Base-Base interactions energy: -303.679 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.336 local terms energy: -132.575251 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -307.701643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.701643 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.372 local terms energy: -110.299318 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.209 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -16.011 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -251.452849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.452849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.452849 (E_RNA) where: Base-Base interactions energy: -146.032 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.788 local terms energy: -104.633086 where: bonds (distance) C4'-P energy: -26.999 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -140.266956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.266956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.266956 (E_RNA) where: Base-Base interactions energy: -55.048 where: short stacking energy: -52.984 Base-Backbone interact. energy: -0.030 local terms energy: -85.338218 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -117.365226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.365226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.365226 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -17.034 Base-Backbone interact. energy: 0.452 local terms energy: -84.050793 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: 4.724 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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -572.687692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.687692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.687692 (E_RNA) where: Base-Base interactions energy: -404.988 where: short stacking energy: -165.055 Base-Backbone interact. energy: -0.040 local terms energy: -168.242420 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -27.898 tors. eta vs tors. theta energy: -49.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -561.150422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.150422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.150422 (E_RNA) where: Base-Base interactions energy: -403.496 where: short stacking energy: -163.690 Base-Backbone interact. energy: -0.001 local terms energy: -157.653489 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -48.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -548.302479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.302479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.302479 (E_RNA) where: Base-Base interactions energy: -387.160 where: short stacking energy: -155.114 Base-Backbone interact. energy: -0.575 local terms energy: -160.567416 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -45.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -543.453088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.453088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.453088 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -160.145 Base-Backbone interact. energy: 1.005 local terms energy: -144.423862 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -494.365409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.365409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.365409 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -134.813 Base-Backbone interact. energy: -0.152 local terms energy: -140.579928 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -423.342369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.342369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.342369 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.359 local terms energy: -117.680171 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -35.974 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -305.227819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.227819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.227819 (E_RNA) where: Base-Base interactions energy: -195.168 where: short stacking energy: -91.456 Base-Backbone interact. energy: -1.774 local terms energy: -108.285774 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -271.167222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.167222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.167222 (E_RNA) where: Base-Base interactions energy: -150.883 where: short stacking energy: -71.644 Base-Backbone interact. energy: -1.701 local terms energy: -118.582567 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -146.136351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.136351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.136351 (E_RNA) where: Base-Base interactions energy: -62.914 where: short stacking energy: -35.390 Base-Backbone interact. energy: 0.142 local terms energy: -83.515757 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -17.327 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -146.243964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.243964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.243964 (E_RNA) where: Base-Base interactions energy: -71.068 where: short stacking energy: -31.712 Base-Backbone interact. energy: 0.103 local terms energy: -75.278404 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: 1.880 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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -568.628704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.628704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.628704 (E_RNA) where: Base-Base interactions energy: -404.638 where: short stacking energy: -163.439 Base-Backbone interact. energy: -0.003 local terms energy: -163.987628 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -562.369407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.369407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.369407 (E_RNA) where: Base-Base interactions energy: -398.416 where: short stacking energy: -157.818 Base-Backbone interact. energy: -0.000 local terms energy: -163.952550 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -48.490 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: 110 Temperature: 1.000000 Total energy: -547.177359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.177359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.177359 (E_RNA) where: Base-Base interactions energy: -392.462 where: short stacking energy: -150.718 Base-Backbone interact. energy: -0.033 local terms energy: -154.682760 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -42.360 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: 7 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -550.308963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.308963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.308963 (E_RNA) where: Base-Base interactions energy: -394.881 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.003 local terms energy: -155.425110 where: bonds (distance) C4'-P energy: -30.448 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -48.886 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: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -506.257191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.257191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.257191 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -135.233 Base-Backbone interact. energy: 1.111 local terms energy: -140.946941 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -42.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -418.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.408875 (E_RNA) where: Base-Base interactions energy: -287.538 where: short stacking energy: -107.995 Base-Backbone interact. energy: 0.780 local terms energy: -131.942478 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.700 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: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -316.349732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.349732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.349732 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -88.095 Base-Backbone interact. energy: -0.372 local terms energy: -109.652527 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -237.614128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.614128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.614128 (E_RNA) where: Base-Base interactions energy: -135.313 where: short stacking energy: -50.102 Base-Backbone interact. energy: 1.147 local terms energy: -103.448529 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -9.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -140.343975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.343975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.343975 (E_RNA) where: Base-Base interactions energy: -57.076 where: short stacking energy: -52.160 Base-Backbone interact. energy: -1.188 local terms energy: -82.080177 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -4.364 tors. eta vs tors. theta energy: -2.777 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -120.641983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641983 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -30.269 Base-Backbone interact. energy: -0.455 local terms energy: -85.086226 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: 7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -573.285016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285016 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -167.166 Base-Backbone interact. energy: -0.001 local terms energy: -158.181704 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -570.688549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.688549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.688549 (E_RNA) where: Base-Base interactions energy: -404.628 where: short stacking energy: -159.780 Base-Backbone interact. energy: -0.086 local terms energy: -166.387760 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -50.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -549.252277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.252277 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -154.352 Base-Backbone interact. energy: -0.625 local terms energy: -153.761641 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -504.473033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.473033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.473033 (E_RNA) where: Base-Base interactions energy: -364.318 where: short stacking energy: -139.329 Base-Backbone interact. energy: 0.159 local terms energy: -140.314067 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.167812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.167812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.167812 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -149.291 Base-Backbone interact. energy: -0.001 local terms energy: -148.824843 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -438.831915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.831915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.831915 (E_RNA) where: Base-Base interactions energy: -299.127 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.488 local terms energy: -139.217372 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -341.770826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.770826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.770826 (E_RNA) where: Base-Base interactions energy: -224.346 where: short stacking energy: -87.575 Base-Backbone interact. energy: -1.155 local terms energy: -116.269875 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -25.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -230.533548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.533548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.533548 (E_RNA) where: Base-Base interactions energy: -120.637 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.349 local terms energy: -109.547496 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -23.361 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -129.352966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.352966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.352966 (E_RNA) where: Base-Base interactions energy: -41.233 where: short stacking energy: -32.834 Base-Backbone interact. energy: 0.085 local terms energy: -88.204988 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: 3.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -141.299294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.299294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.299294 (E_RNA) where: Base-Base interactions energy: -66.057 where: short stacking energy: -27.017 Base-Backbone interact. energy: 1.802 local terms energy: -77.044478 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: 2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -567.710863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.710863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.710863 (E_RNA) where: Base-Base interactions energy: -398.661 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.005 local terms energy: -169.044964 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -32.327 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -560.685455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.685455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.685455 (E_RNA) where: Base-Base interactions energy: -397.659 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.083 local terms energy: -163.720935 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -548.454253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.454253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.454253 (E_RNA) where: Base-Base interactions energy: -402.967 where: short stacking energy: -161.579 Base-Backbone interact. energy: -0.003 local terms energy: -146.068177 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -518.688725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.688725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.688725 (E_RNA) where: Base-Base interactions energy: -368.511 where: short stacking energy: -137.519 Base-Backbone interact. energy: -1.235 local terms energy: -148.942201 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -40.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -537.546133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.546133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.546133 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -154.896 Base-Backbone interact. energy: -0.001 local terms energy: -141.677518 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -47.134 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: 112 Temperature: 1.150000 Total energy: -431.106631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.106631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.106631 (E_RNA) where: Base-Base interactions energy: -300.878 where: short stacking energy: -112.146 Base-Backbone interact. energy: -0.289 local terms energy: -129.938660 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -27.432 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -31.365 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: 7, replica: 9 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -332.467854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.467854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.467854 (E_RNA) where: Base-Base interactions energy: -218.039 where: short stacking energy: -90.501 Base-Backbone interact. energy: -0.739 local terms energy: -113.689790 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -201.406508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.406508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.406508 (E_RNA) where: Base-Base interactions energy: -119.414 where: short stacking energy: -53.923 Base-Backbone interact. energy: -0.106 local terms energy: -83.651353 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.765 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -131.711043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.711043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.711043 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -36.290 Base-Backbone interact. energy: -0.464 local terms energy: -76.891317 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -127.913626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.913626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.913626 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -29.744 Base-Backbone interact. energy: -0.498 local terms energy: -76.599922 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: 4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -568.815833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.815833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.815833 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -162.232 Base-Backbone interact. energy: -0.006 local terms energy: -163.414734 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -32.392 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -51.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -561.902137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.902137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.902137 (E_RNA) where: Base-Base interactions energy: -399.983 where: short stacking energy: -159.830 Base-Backbone interact. energy: -0.285 local terms energy: -161.634961 where: bonds (distance) C4'-P energy: -29.187 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -48.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -542.354976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.354976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.354976 (E_RNA) where: Base-Base interactions energy: -384.108 where: short stacking energy: -143.836 Base-Backbone interact. energy: -0.080 local terms energy: -158.570104 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -534.440558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.440558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.440558 (E_RNA) where: Base-Base interactions energy: -391.892 where: short stacking energy: -150.858 Base-Backbone interact. energy: -0.002 local terms energy: -142.546479 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -47.856 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: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -493.520913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.520913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520913 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -133.449 Base-Backbone interact. energy: -0.671 local terms energy: -136.989040 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -434.781129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.781129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.781129 (E_RNA) where: Base-Base interactions energy: -289.559 where: short stacking energy: -124.710 Base-Backbone interact. energy: -0.444 local terms energy: -144.778369 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -37.862 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: 9 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -332.523152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.523152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.523152 (E_RNA) where: Base-Base interactions energy: -215.221 where: short stacking energy: -90.189 Base-Backbone interact. energy: -0.335 local terms energy: -118.063315 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -202.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.619160 (E_RNA) where: Base-Base interactions energy: -107.209 where: short stacking energy: -45.569 Base-Backbone interact. energy: -0.871 local terms energy: -94.539731 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -138.697682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.697682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.697682 (E_RNA) where: Base-Base interactions energy: -61.397 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.941 local terms energy: -76.358815 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: 6.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -127.932874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.932874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.932874 (E_RNA) where: Base-Base interactions energy: -44.442 where: short stacking energy: -38.223 Base-Backbone interact. energy: -0.705 local terms energy: -82.786352 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -573.146211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.146211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.146211 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -158.235 Base-Backbone interact. energy: -0.009 local terms energy: -173.771178 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -564.520939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.520939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.520939 (E_RNA) where: Base-Base interactions energy: -399.216 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.012 local terms energy: -165.293361 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -53.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -558.505475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.505475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.505475 (E_RNA) where: Base-Base interactions energy: -407.097 where: short stacking energy: -163.764 Base-Backbone interact. energy: -0.004 local terms energy: -151.403616 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.692 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: 114 Temperature: 1.050000 Total energy: -544.318972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.318972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.318972 (E_RNA) where: Base-Base interactions energy: -387.476 where: short stacking energy: -145.622 Base-Backbone interact. energy: -0.037 local terms energy: -156.806289 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -496.951769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.951769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.951769 (E_RNA) where: Base-Base interactions energy: -355.268 where: short stacking energy: -139.283 Base-Backbone interact. energy: 0.547 local terms energy: -142.230468 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -40.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -421.213078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.213078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.213078 (E_RNA) where: Base-Base interactions energy: -289.298 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.573 local terms energy: -131.341878 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -34.220 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -312.109145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.109145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.109145 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.014 local terms energy: -111.824377 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -230.865173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.865173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865173 (E_RNA) where: Base-Base interactions energy: -149.546 where: short stacking energy: -54.385 Base-Backbone interact. energy: 1.684 local terms energy: -83.003507 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -185.342124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.342124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.342124 (E_RNA) where: Base-Base interactions energy: -91.637 where: short stacking energy: -35.607 Base-Backbone interact. energy: -1.348 local terms energy: -92.388146 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -143.600269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.600269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.600269 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -49.425 Base-Backbone interact. energy: 0.115 local terms energy: -84.410564 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -31.792 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -562.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.649937 (E_RNA) where: Base-Base interactions energy: -401.736 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.045 local terms energy: -162.477355 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -562.845393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845393 (E_RNA) where: Base-Base interactions energy: -392.530 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.576 local terms energy: -169.739232 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -52.258 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -547.697087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.697087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.697087 (E_RNA) where: Base-Base interactions energy: -389.331 where: short stacking energy: -155.075 Base-Backbone interact. energy: -0.012 local terms energy: -158.354882 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -548.342497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.342497 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.025 local terms energy: -157.685260 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -22.942 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: 5, replica: 3 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -498.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.573763 (E_RNA) where: Base-Base interactions energy: -353.535 where: short stacking energy: -133.937 Base-Backbone interact. energy: 1.799 local terms energy: -146.837503 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -33.955 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -39.708 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: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -421.478147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.478147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.478147 (E_RNA) where: Base-Base interactions energy: -289.391 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.575 local terms energy: -131.850988 where: bonds (distance) C4'-P energy: -31.443 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -30.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -323.367554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.367554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.367554 (E_RNA) where: Base-Base interactions energy: -200.787 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.690 local terms energy: -121.889950 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -29.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -255.748944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.748944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.748944 (E_RNA) where: Base-Base interactions energy: -161.534 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.963 local terms energy: -93.251676 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -12.499 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -17.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -239.713999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.713999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.713999 (E_RNA) where: Base-Base interactions energy: -140.643 where: short stacking energy: -56.414 Base-Backbone interact. energy: -0.724 local terms energy: -98.346791 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -122.207080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.207080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.207080 (E_RNA) where: Base-Base interactions energy: -28.358 where: short stacking energy: -22.425 Base-Backbone interact. energy: -1.445 local terms energy: -92.404441 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -33.318 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: 0.926 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: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -569.206891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.206891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.206891 (E_RNA) where: Base-Base interactions energy: -407.472 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.003 local terms energy: -161.731547 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -563.225633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.225633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.225633 (E_RNA) where: Base-Base interactions energy: -400.463 where: short stacking energy: -160.245 Base-Backbone interact. energy: -0.020 local terms energy: -162.743370 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -556.870229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.870229 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.120 local terms energy: -163.896493 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -26.477 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -543.363898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.363898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.363898 (E_RNA) where: Base-Base interactions energy: -382.603 where: short stacking energy: -147.818 Base-Backbone interact. energy: -0.024 local terms energy: -160.736460 where: bonds (distance) C4'-P energy: -32.771 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -491.295702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.295702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.295702 (E_RNA) where: Base-Base interactions energy: -356.882 where: short stacking energy: -135.193 Base-Backbone interact. energy: 0.693 local terms energy: -135.107309 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.239 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -424.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.711693 (E_RNA) where: Base-Base interactions energy: -288.637 where: short stacking energy: -114.739 Base-Backbone interact. energy: -0.002 local terms energy: -136.072702 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -323.719167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.719167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.719167 (E_RNA) where: Base-Base interactions energy: -217.287 where: short stacking energy: -91.503 Base-Backbone interact. energy: -0.740 local terms energy: -105.691643 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -19.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -275.692937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.692937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.692937 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -71.332 Base-Backbone interact. energy: 0.591 local terms energy: -102.686803 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -247.223708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.223708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.223708 (E_RNA) where: Base-Base interactions energy: -147.591 where: short stacking energy: -61.762 Base-Backbone interact. energy: -0.901 local terms energy: -98.732124 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -11.073 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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -119.469430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.469430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.469430 (E_RNA) where: Base-Base interactions energy: -44.531 where: short stacking energy: -29.079 Base-Backbone interact. energy: -1.409 local terms energy: -73.529233 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -11.143 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: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -567.937273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.937273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.937273 (E_RNA) where: Base-Base interactions energy: -403.714 where: short stacking energy: -155.893 Base-Backbone interact. energy: -0.010 local terms energy: -164.288375 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -51.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -556.895083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895083 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -154.338 Base-Backbone interact. energy: -0.000 local terms energy: -164.294990 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -553.944218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.944218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.944218 (E_RNA) where: Base-Base interactions energy: -400.647 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.004 local terms energy: -153.293339 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -45.539 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -523.380953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.380953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.380953 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -147.495 Base-Backbone interact. energy: -0.011 local terms energy: -141.971582 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -42.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -504.048953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.048953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048953 (E_RNA) where: Base-Base interactions energy: -368.936 where: short stacking energy: -142.409 Base-Backbone interact. energy: 1.228 local terms energy: -136.340825 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -17.599 tors. eta vs tors. theta energy: -40.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -417.161147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.161147 (E_RNA) where: Base-Base interactions energy: -292.121 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.929 local terms energy: -124.111602 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -324.709667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.709667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.709667 (E_RNA) where: Base-Base interactions energy: -197.651 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.885 local terms energy: -127.985844 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -252.325770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.325770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.325770 (E_RNA) where: Base-Base interactions energy: -157.531 where: short stacking energy: -72.284 Base-Backbone interact. energy: -0.472 local terms energy: -94.323086 where: bonds (distance) C4'-P energy: -26.262 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -7.616 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -230.831194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.831194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.831194 (E_RNA) where: Base-Base interactions energy: -136.148 where: short stacking energy: -72.006 Base-Backbone interact. energy: 0.026 local terms energy: -94.894557 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -133.155353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155353 (E_RNA) where: Base-Base interactions energy: -48.769 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.268 local terms energy: -84.398956 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: 2.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -564.283803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.283803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.283803 (E_RNA) where: Base-Base interactions energy: -404.234 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.004 local terms energy: -160.321629 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -560.871472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.871472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871472 (E_RNA) where: Base-Base interactions energy: -403.683 where: short stacking energy: -164.051 Base-Backbone interact. energy: 0.400 local terms energy: -159.410498 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -549.249858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.249858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.249858 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -152.753 Base-Backbone interact. energy: -0.577 local terms energy: -156.290466 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -535.523727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.523727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.523727 (E_RNA) where: Base-Base interactions energy: -382.312 where: short stacking energy: -152.354 Base-Backbone interact. energy: -0.588 local terms energy: -152.623344 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -44.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -430.562515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.562515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.562515 (E_RNA) where: Base-Base interactions energy: -294.149 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.047 local terms energy: -136.637798 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -491.831540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.831540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.831540 (E_RNA) where: Base-Base interactions energy: -355.987 where: short stacking energy: -131.951 Base-Backbone interact. energy: -0.491 local terms energy: -135.353697 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -270.000481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.000481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.000481 (E_RNA) where: Base-Base interactions energy: -149.488 where: short stacking energy: -69.857 Base-Backbone interact. energy: -0.890 local terms energy: -119.622743 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -15.342 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: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -290.714739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.714739 (E_RNA) where: Base-Base interactions energy: -177.993 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.366 local terms energy: -112.355941 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -286.306783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.306783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.306783 (E_RNA) where: Base-Base interactions energy: -178.155 where: short stacking energy: -78.936 Base-Backbone interact. energy: -0.285 local terms energy: -107.866686 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -17.292 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: 118 Temperature: 1.350000 Total energy: -131.062417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.062417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.062417 (E_RNA) where: Base-Base interactions energy: -48.065 where: short stacking energy: -46.177 Base-Backbone interact. energy: 0.713 local terms energy: -83.710561 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -566.813084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.813084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.813084 (E_RNA) where: Base-Base interactions energy: -405.994 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.131 local terms energy: -160.849665 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -556.579177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.579177 (E_RNA) where: Base-Base interactions energy: -399.428 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.336 local terms energy: -158.303602 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -563.494291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.494291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.494291 (E_RNA) where: Base-Base interactions energy: -405.367 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.222 local terms energy: -157.904981 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -522.723104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.723104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.723104 (E_RNA) where: Base-Base interactions energy: -360.545 where: short stacking energy: -145.759 Base-Backbone interact. energy: -0.044 local terms energy: -162.134354 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -436.046740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.046740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.046740 (E_RNA) where: Base-Base interactions energy: -295.480 where: short stacking energy: -113.891 Base-Backbone interact. energy: -0.445 local terms energy: -140.121570 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -496.961029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.961029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.961029 (E_RNA) where: Base-Base interactions energy: -366.774 where: short stacking energy: -128.436 Base-Backbone interact. energy: -0.474 local terms energy: -129.713814 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -270.689776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.689776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.689776 (E_RNA) where: Base-Base interactions energy: -158.656 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.586 local terms energy: -114.002463 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -11.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -303.292312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.292312 (E_RNA) where: Base-Base interactions energy: -193.929 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.516 local terms energy: -108.846596 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -12.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -277.688721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.688721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.688721 (E_RNA) where: Base-Base interactions energy: -181.150 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.460 local terms energy: -96.078780 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -9.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -120.539862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.539862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.539862 (E_RNA) where: Base-Base interactions energy: -50.523 where: short stacking energy: -31.220 Base-Backbone interact. energy: -1.032 local terms energy: -68.984687 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -25.696 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: 7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -573.306999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.306999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.306999 (E_RNA) where: Base-Base interactions energy: -406.812 where: short stacking energy: -165.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.493834 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -28.911 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -558.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.587793 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.006 local terms energy: -146.549300 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -551.108237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108237 (E_RNA) where: Base-Base interactions energy: -399.924 where: short stacking energy: -154.478 Base-Backbone interact. energy: -0.292 local terms energy: -150.892010 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -529.999504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.999504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.999504 (E_RNA) where: Base-Base interactions energy: -389.689 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.002 local terms energy: -140.308378 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -28.142 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -49.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -496.182273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.182273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.182273 (E_RNA) where: Base-Base interactions energy: -361.019 where: short stacking energy: -133.404 Base-Backbone interact. energy: -0.353 local terms energy: -134.810072 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -36.668 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -410.656629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.656629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.656629 (E_RNA) where: Base-Base interactions energy: -285.313 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.465 local terms energy: -124.878311 where: bonds (distance) C4'-P energy: -28.074 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -30.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -318.368228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.368228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.368228 (E_RNA) where: Base-Base interactions energy: -214.029 where: short stacking energy: -101.398 Base-Backbone interact. energy: -0.171 local terms energy: -104.168881 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -21.332 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: 8, replica: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -231.482578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.482578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.482578 (E_RNA) where: Base-Base interactions energy: -138.567 where: short stacking energy: -65.156 Base-Backbone interact. energy: 0.419 local terms energy: -94.168163 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -250.622841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.622841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.622841 (E_RNA) where: Base-Base interactions energy: -164.286 where: short stacking energy: -55.690 Base-Backbone interact. energy: 3.032 local terms energy: -89.369300 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -8.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -114.025120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.025120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.025120 (E_RNA) where: Base-Base interactions energy: -44.098 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.312 local terms energy: -69.614648 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: 9.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -575.032971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.032971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.032971 (E_RNA) where: Base-Base interactions energy: -406.126 where: short stacking energy: -162.750 Base-Backbone interact. energy: -0.041 local terms energy: -169.791033 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -548.600049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600049 (E_RNA) where: Base-Base interactions energy: -389.239 where: short stacking energy: -156.851 Base-Backbone interact. energy: -0.009 local terms energy: -159.351864 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -44.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -548.923058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923058 (E_RNA) where: Base-Base interactions energy: -390.488 where: short stacking energy: -149.568 Base-Backbone interact. energy: -0.003 local terms energy: -158.431732 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -543.568005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.568005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.568005 (E_RNA) where: Base-Base interactions energy: -391.667 where: short stacking energy: -155.067 Base-Backbone interact. energy: -0.286 local terms energy: -151.614850 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -47.645 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: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -502.246293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.246293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246293 (E_RNA) where: Base-Base interactions energy: -358.696 where: short stacking energy: -131.064 Base-Backbone interact. energy: -0.743 local terms energy: -142.807857 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -402.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.790693 (E_RNA) where: Base-Base interactions energy: -263.513 where: short stacking energy: -113.453 Base-Backbone interact. energy: -0.044 local terms energy: -139.234029 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -33.819 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: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -318.757319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757319 (E_RNA) where: Base-Base interactions energy: -212.675 where: short stacking energy: -81.479 Base-Backbone interact. energy: -0.256 local terms energy: -106.453293 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -18.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -290.552041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.552041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.552041 (E_RNA) where: Base-Base interactions energy: -179.359 where: short stacking energy: -71.903 Base-Backbone interact. energy: 0.507 local terms energy: -112.298373 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -189.577543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.577543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.577543 (E_RNA) where: Base-Base interactions energy: -98.862 where: short stacking energy: -73.169 Base-Backbone interact. energy: -0.097 local terms energy: -90.618721 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -145.421322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.421322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.421322 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -49.866 Base-Backbone interact. energy: -0.731 local terms energy: -88.819164 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -9.345 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -559.434315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.434315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.434315 (E_RNA) where: Base-Base interactions energy: -389.559 where: short stacking energy: -154.497 Base-Backbone interact. energy: -0.001 local terms energy: -169.874775 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -560.422970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.422970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.422970 (E_RNA) where: Base-Base interactions energy: -395.113 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.517 local terms energy: -165.089492 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.016 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -556.620319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.620319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.620319 (E_RNA) where: Base-Base interactions energy: -402.355 where: short stacking energy: -160.194 Base-Backbone interact. energy: -0.000 local terms energy: -154.707036 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -537.306462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.306462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.306462 (E_RNA) where: Base-Base interactions energy: -386.644 where: short stacking energy: -154.703 Base-Backbone interact. energy: -0.010 local terms energy: -150.941612 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -473.804211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.804211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.804211 (E_RNA) where: Base-Base interactions energy: -339.346 where: short stacking energy: -130.418 Base-Backbone interact. energy: -0.724 local terms energy: -133.734272 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -456.594091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.594091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.594091 (E_RNA) where: Base-Base interactions energy: -307.993 where: short stacking energy: -125.728 Base-Backbone interact. energy: -1.385 local terms energy: -147.216815 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -44.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -345.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.967854 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.163 local terms energy: -112.684260 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -282.252493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.252493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.252493 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -73.515 Base-Backbone interact. energy: -0.344 local terms energy: -104.000253 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -143.213703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.213703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.213703 (E_RNA) where: Base-Base interactions energy: -65.159 where: short stacking energy: -33.129 Base-Backbone interact. energy: -1.084 local terms energy: -76.970613 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: 6.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -134.885440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.885440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.885440 (E_RNA) where: Base-Base interactions energy: -52.894 where: short stacking energy: -39.538 Base-Backbone interact. energy: -2.268 local terms energy: -79.723448 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -0.473 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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -564.412859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.412859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.412859 (E_RNA) where: Base-Base interactions energy: -405.292 where: short stacking energy: -161.010 Base-Backbone interact. energy: -0.003 local terms energy: -159.117713 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -559.633715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.633715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.633715 (E_RNA) where: Base-Base interactions energy: -403.482 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.122 local terms energy: -156.029661 where: bonds (distance) C4'-P energy: -27.442 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -550.606449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606449 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.766 local terms energy: -159.083920 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -32.309 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.671 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: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -541.312428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312428 (E_RNA) where: Base-Base interactions energy: -381.059 where: short stacking energy: -147.694 Base-Backbone interact. energy: -0.001 local terms energy: -160.277704 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -482.947248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947248 (E_RNA) where: Base-Base interactions energy: -344.522 where: short stacking energy: -130.017 Base-Backbone interact. energy: -0.493 local terms energy: -137.932935 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.999 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -440.971379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.971379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.971379 (E_RNA) where: Base-Base interactions energy: -312.375 where: short stacking energy: -123.546 Base-Backbone interact. energy: -1.554 local terms energy: -127.042626 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -34.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -348.152516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.152516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.152516 (E_RNA) where: Base-Base interactions energy: -248.192 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.261 local terms energy: -99.699194 where: bonds (distance) C4'-P energy: -19.744 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -261.866402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.866402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.866402 (E_RNA) where: Base-Base interactions energy: -163.804 where: short stacking energy: -79.864 Base-Backbone interact. energy: -0.001 local terms energy: -98.061304 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -13.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -171.424851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.424851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.424851 (E_RNA) where: Base-Base interactions energy: -85.526 where: short stacking energy: -42.791 Base-Backbone interact. energy: -0.605 local terms energy: -85.378718 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: 2.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -116.239951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.239951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.239951 (E_RNA) where: Base-Base interactions energy: -35.717 where: short stacking energy: -35.717 Base-Backbone interact. energy: 0.041 local terms energy: -80.563929 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -4.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -570.349474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.349474 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.042 local terms energy: -160.842784 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -562.802952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.802952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.802952 (E_RNA) where: Base-Base interactions energy: -403.575 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.002 local terms energy: -159.226381 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -542.289874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.289874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.289874 (E_RNA) where: Base-Base interactions energy: -389.149 where: short stacking energy: -150.610 Base-Backbone interact. energy: -0.109 local terms energy: -153.031651 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -44.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -559.168525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.168525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.168525 (E_RNA) where: Base-Base interactions energy: -401.298 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.042 local terms energy: -158.578335 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -29.600 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -519.521467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.521467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.521467 (E_RNA) where: Base-Base interactions energy: -376.390 where: short stacking energy: -144.769 Base-Backbone interact. energy: -0.469 local terms energy: -142.662291 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -22.554 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -42.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -436.095494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.095494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.095494 (E_RNA) where: Base-Base interactions energy: -304.748 where: short stacking energy: -114.813 Base-Backbone interact. energy: 0.079 local terms energy: -131.425852 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -35.890 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -338.502546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.502546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.502546 (E_RNA) where: Base-Base interactions energy: -223.058 where: short stacking energy: -96.233 Base-Backbone interact. energy: -1.305 local terms energy: -114.139506 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -229.342118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.342118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.342118 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -62.765 Base-Backbone interact. energy: -0.497 local terms energy: -89.117546 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -9.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -183.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.046009 (E_RNA) where: Base-Base interactions energy: -102.854 where: short stacking energy: -66.323 Base-Backbone interact. energy: 0.041 local terms energy: -80.233033 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -136.171718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.171718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.171718 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.476 local terms energy: -92.063676 where: bonds (distance) C4'-P energy: -26.909 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -8.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -571.862536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.862536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.862536 (E_RNA) where: Base-Base interactions energy: -403.814 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.001 local terms energy: -171.688441 where: bonds (distance) C4'-P energy: -33.877 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -50.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.642 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -562.107878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.107878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.107878 (E_RNA) where: Base-Base interactions energy: -400.776 where: short stacking energy: -156.261 Base-Backbone interact. energy: -0.888 local terms energy: -160.444420 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.326 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -550.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.364928 (E_RNA) where: Base-Base interactions energy: -397.887 where: short stacking energy: -158.623 Base-Backbone interact. energy: -0.001 local terms energy: -152.476503 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -45.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -527.087296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.087296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.087296 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -148.457 Base-Backbone interact. energy: -0.576 local terms energy: -158.762171 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -524.967483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.967483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.967483 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -150.358 Base-Backbone interact. energy: -0.003 local terms energy: -146.422245 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -452.531149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.531149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.531149 (E_RNA) where: Base-Base interactions energy: -320.074 where: short stacking energy: -115.952 Base-Backbone interact. energy: -1.542 local terms energy: -130.915548 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.525 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: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -357.060313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.060313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.060313 (E_RNA) where: Base-Base interactions energy: -241.371 where: short stacking energy: -100.001 Base-Backbone interact. energy: 0.643 local terms energy: -116.331635 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -24.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -231.049278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.049278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.049278 (E_RNA) where: Base-Base interactions energy: -137.215 where: short stacking energy: -52.354 Base-Backbone interact. energy: 1.384 local terms energy: -95.246311 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -19.446 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: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -147.431752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.431752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.431752 (E_RNA) where: Base-Base interactions energy: -75.571 where: short stacking energy: -48.709 Base-Backbone interact. energy: 1.049 local terms energy: -72.909876 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -27.050 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: 6.217 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: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -113.957868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.957868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.957868 (E_RNA) where: Base-Base interactions energy: -38.129 where: short stacking energy: -34.126 Base-Backbone interact. energy: -0.418 local terms energy: -75.410969 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -570.211584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.211584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.211584 (E_RNA) where: Base-Base interactions energy: -407.354 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.003 local terms energy: -162.854684 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -567.152353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.152353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.152353 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.001 local terms energy: -156.250738 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -555.846695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.846695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.846695 (E_RNA) where: Base-Base interactions energy: -397.788 where: short stacking energy: -153.234 Base-Backbone interact. energy: -0.003 local terms energy: -158.056199 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -47.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -512.279461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.279461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.279461 (E_RNA) where: Base-Base interactions energy: -367.615 where: short stacking energy: -139.366 Base-Backbone interact. energy: -0.408 local terms energy: -144.256839 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -41.577 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: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -527.863583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.863583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.863583 (E_RNA) where: Base-Base interactions energy: -388.974 where: short stacking energy: -151.077 Base-Backbone interact. energy: -0.001 local terms energy: -138.987396 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -432.077574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.077574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.077574 (E_RNA) where: Base-Base interactions energy: -296.743 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.482 local terms energy: -135.292797 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -328.927387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.927387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.927387 (E_RNA) where: Base-Base interactions energy: -220.799 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.292 local terms energy: -108.436587 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -21.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -222.515857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.515857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.515857 (E_RNA) where: Base-Base interactions energy: -121.413 where: short stacking energy: -66.289 Base-Backbone interact. energy: -0.172 local terms energy: -100.930708 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -130.964030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.964030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.964030 (E_RNA) where: Base-Base interactions energy: -41.843 where: short stacking energy: -31.878 Base-Backbone interact. energy: -0.250 local terms energy: -88.870992 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -9.268 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -133.166222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.166222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.166222 (E_RNA) where: Base-Base interactions energy: -54.192 where: short stacking energy: -24.341 Base-Backbone interact. energy: 1.747 local terms energy: -80.720997 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: 2.730 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: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.463330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.463330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.463330 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -162.618 Base-Backbone interact. energy: -0.003 local terms energy: -169.372098 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -35.400 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -559.956401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.956401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.956401 (E_RNA) where: Base-Base interactions energy: -401.076 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.246 local terms energy: -159.624413 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -552.539253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.539253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.539253 (E_RNA) where: Base-Base interactions energy: -403.579 where: short stacking energy: -160.516 Base-Backbone interact. energy: -0.005 local terms energy: -148.954780 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -548.046334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.046334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.046334 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.003 local terms energy: -149.557715 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -516.853847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.853847 (E_RNA) where: Base-Base interactions energy: -366.421 where: short stacking energy: -140.991 Base-Backbone interact. energy: -0.193 local terms energy: -150.239908 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -44.389 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: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -436.287906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.287906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.287906 (E_RNA) where: Base-Base interactions energy: -299.031 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.501 local terms energy: -136.756666 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -37.933 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: 2 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -323.949967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.949967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.949967 (E_RNA) where: Base-Base interactions energy: -207.832 where: short stacking energy: -88.914 Base-Backbone interact. energy: -0.313 local terms energy: -115.805458 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -20.002 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -249.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.583230 (E_RNA) where: Base-Base interactions energy: -147.472 where: short stacking energy: -63.569 Base-Backbone interact. energy: -1.040 local terms energy: -101.071506 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -152.564732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.564732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.564732 (E_RNA) where: Base-Base interactions energy: -66.708 where: short stacking energy: -24.285 Base-Backbone interact. energy: -0.241 local terms energy: -85.615765 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -12.415 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -132.388029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.388029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.388029 (E_RNA) where: Base-Base interactions energy: -42.906 where: short stacking energy: -30.764 Base-Backbone interact. energy: -0.623 local terms energy: -88.904084 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -561.882520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.882520 (E_RNA) where: Base-Base interactions energy: -404.971 where: short stacking energy: -163.832 Base-Backbone interact. energy: 0.291 local terms energy: -157.202086 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -563.180197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.180197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.180197 (E_RNA) where: Base-Base interactions energy: -406.748 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.001 local terms energy: -156.431231 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -548.496667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.496667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.496667 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -156.803 Base-Backbone interact. energy: -0.001 local terms energy: -153.728336 where: bonds (distance) C4'-P energy: -28.144 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -19.570 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -547.851491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.851491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.851491 (E_RNA) where: Base-Base interactions energy: -395.923 where: short stacking energy: -157.364 Base-Backbone interact. energy: -0.037 local terms energy: -151.891987 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -516.945657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.945657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.945657 (E_RNA) where: Base-Base interactions energy: -376.177 where: short stacking energy: -143.735 Base-Backbone interact. energy: 0.402 local terms energy: -141.171030 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -429.681874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.681874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.681874 (E_RNA) where: Base-Base interactions energy: -302.465 where: short stacking energy: -114.686 Base-Backbone interact. energy: -0.915 local terms energy: -126.301684 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -33.932 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: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -332.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.857228 (E_RNA) where: Base-Base interactions energy: -219.562 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.569 local terms energy: -113.244753 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -241.947200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.947200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.947200 (E_RNA) where: Base-Base interactions energy: -135.999 where: short stacking energy: -71.428 Base-Backbone interact. energy: 0.627 local terms energy: -106.574579 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -134.478451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.478451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.478451 (E_RNA) where: Base-Base interactions energy: -35.655 where: short stacking energy: -28.737 Base-Backbone interact. energy: -0.390 local terms energy: -99.050332 where: bonds (distance) C4'-P energy: -29.643 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -122.558338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.558338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.558338 (E_RNA) where: Base-Base interactions energy: -61.516 where: short stacking energy: -43.046 Base-Backbone interact. energy: 4.898 local terms energy: -65.939564 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: 0.107 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: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -558.089179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.089179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.089179 (E_RNA) where: Base-Base interactions energy: -400.994 where: short stacking energy: -166.753 Base-Backbone interact. energy: -0.033 local terms energy: -157.061643 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -22.719 tors. eta vs tors. theta energy: -50.141 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: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -553.712321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.712321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.712321 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.001 local terms energy: -161.370328 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -547.951446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.951446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.951446 (E_RNA) where: Base-Base interactions energy: -399.223 where: short stacking energy: -160.775 Base-Backbone interact. energy: -0.213 local terms energy: -148.516093 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -553.251829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.251829 (E_RNA) where: Base-Base interactions energy: -394.092 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.001 local terms energy: -159.159545 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -49.886 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: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -505.047684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.047684 (E_RNA) where: Base-Base interactions energy: -360.966 where: short stacking energy: -142.524 Base-Backbone interact. energy: -0.435 local terms energy: -143.647173 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -434.441579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.441579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.441579 (E_RNA) where: Base-Base interactions energy: -304.565 where: short stacking energy: -120.944 Base-Backbone interact. energy: 0.959 local terms energy: -131.682824 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -331.651004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.651004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.651004 (E_RNA) where: Base-Base interactions energy: -222.977 where: short stacking energy: -87.795 Base-Backbone interact. energy: -1.196 local terms energy: -107.478541 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -258.188287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.188287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.188287 (E_RNA) where: Base-Base interactions energy: -155.336 where: short stacking energy: -69.633 Base-Backbone interact. energy: -1.057 local terms energy: -101.794844 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -17.329 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: 129 Temperature: 1.300000 Total energy: -154.817416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.817416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.817416 (E_RNA) where: Base-Base interactions energy: -67.937 where: short stacking energy: -52.050 Base-Backbone interact. energy: -0.014 local terms energy: -86.866282 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -1.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -137.464118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.464118 (E_RNA) where: Base-Base interactions energy: -50.258 where: short stacking energy: -40.165 Base-Backbone interact. energy: 4.393 local terms energy: -91.599268 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -562.804131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.804131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.804131 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -155.851 Base-Backbone interact. energy: -0.039 local terms energy: -168.187680 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -556.067220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.067220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.067220 (E_RNA) where: Base-Base interactions energy: -398.486 where: short stacking energy: -160.343 Base-Backbone interact. energy: 0.118 local terms energy: -157.698537 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -545.965911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.965911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.965911 (E_RNA) where: Base-Base interactions energy: -392.983 where: short stacking energy: -153.729 Base-Backbone interact. energy: -0.293 local terms energy: -152.689910 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -550.582981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.582981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.582981 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -151.159 Base-Backbone interact. energy: -0.006 local terms energy: -162.830861 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -49.141 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: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -517.157262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.157262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.157262 (E_RNA) where: Base-Base interactions energy: -386.003 where: short stacking energy: -149.180 Base-Backbone interact. energy: -0.738 local terms energy: -130.416370 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -43.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -433.773941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.773941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.773941 (E_RNA) where: Base-Base interactions energy: -303.722 where: short stacking energy: -114.919 Base-Backbone interact. energy: -1.360 local terms energy: -132.458076 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -37.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -353.933304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.933304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.933304 (E_RNA) where: Base-Base interactions energy: -237.894 where: short stacking energy: -106.925 Base-Backbone interact. energy: -0.364 local terms energy: -115.674666 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -25.379 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: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -266.416252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.416252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.416252 (E_RNA) where: Base-Base interactions energy: -169.984 where: short stacking energy: -64.002 Base-Backbone interact. energy: -1.032 local terms energy: -95.935520 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -146.357883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.357883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.357883 (E_RNA) where: Base-Base interactions energy: -65.589 where: short stacking energy: -36.554 Base-Backbone interact. energy: -0.263 local terms energy: -80.506528 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -140.369025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.369025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.369025 (E_RNA) where: Base-Base interactions energy: -60.315 where: short stacking energy: -47.603 Base-Backbone interact. energy: 0.799 local terms energy: -80.853244 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -0.078 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: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -561.669112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.669112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.669112 (E_RNA) where: Base-Base interactions energy: -399.467 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.004 local terms energy: -164.001769 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -50.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -558.220487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.220487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.220487 (E_RNA) where: Base-Base interactions energy: -395.783 where: short stacking energy: -158.654 Base-Backbone interact. energy: -0.007 local terms energy: -162.430534 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -27.873 tors. eta vs tors. theta energy: -46.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -550.419375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.419375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.419375 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.000 local terms energy: -162.511805 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -34.294 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -558.273241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.273241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.273241 (E_RNA) where: Base-Base interactions energy: -391.545 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.006 local terms energy: -166.722962 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -51.295 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: 3 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -514.250541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.250541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.250541 (E_RNA) where: Base-Base interactions energy: -369.084 where: short stacking energy: -141.683 Base-Backbone interact. energy: -0.324 local terms energy: -144.842623 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -43.121 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: 10 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -434.659501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.659501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.659501 (E_RNA) where: Base-Base interactions energy: -299.509 where: short stacking energy: -116.105 Base-Backbone interact. energy: -0.472 local terms energy: -135.730593 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -19.693 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -317.970187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.970187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.970187 (E_RNA) where: Base-Base interactions energy: -205.717 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.266 local terms energy: -111.987679 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -300.175066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.175066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.175066 (E_RNA) where: Base-Base interactions energy: -190.353 where: short stacking energy: -79.372 Base-Backbone interact. energy: -0.676 local terms energy: -109.145191 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -20.085 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: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -130.225800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.225800 (E_RNA) where: Base-Base interactions energy: -45.606 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.549 local terms energy: -84.070599 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -144.776099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.776099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.776099 (E_RNA) where: Base-Base interactions energy: -57.772 where: short stacking energy: -38.074 Base-Backbone interact. energy: -0.666 local terms energy: -86.337610 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: 4.394 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: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -563.915398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.915398 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -161.166 Base-Backbone interact. energy: -0.001 local terms energy: -163.663243 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -29.217 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -570.319541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.319541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.319541 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.007 local terms energy: -172.931068 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -48.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -555.077369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.077369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.077369 (E_RNA) where: Base-Base interactions energy: -393.971 where: short stacking energy: -150.866 Base-Backbone interact. energy: -0.000 local terms energy: -161.106419 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -46.380 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: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -536.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.267210 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.216 local terms energy: -145.783706 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -28.975 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -499.361087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.361087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361087 (E_RNA) where: Base-Base interactions energy: -359.967 where: short stacking energy: -139.108 Base-Backbone interact. energy: -0.535 local terms energy: -138.858981 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -40.966 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: 132 Temperature: 1.150000 Total energy: -424.349047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.349047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.349047 (E_RNA) where: Base-Base interactions energy: -282.789 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.062 local terms energy: -142.134928 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -32.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -307.766731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.766731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.766731 (E_RNA) where: Base-Base interactions energy: -199.934 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.463 local terms energy: -107.370029 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -298.357687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.357687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.357687 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.255 local terms energy: -110.034350 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -18.462 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: 132 Temperature: 1.300000 Total energy: -149.113794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.113794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.113794 (E_RNA) where: Base-Base interactions energy: -67.995 where: short stacking energy: -46.431 Base-Backbone interact. energy: -1.708 local terms energy: -79.618285 where: bonds (distance) C4'-P energy: -13.802 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -4.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -120.871348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.871348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.871348 (E_RNA) where: Base-Base interactions energy: -39.261 where: short stacking energy: -37.720 Base-Backbone interact. energy: -0.490 local terms energy: -81.119960 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -571.630476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.630476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.630476 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -164.685 Base-Backbone interact. energy: -0.020 local terms energy: -165.414916 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -26.221 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -51.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -563.276527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.276527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.276527 (E_RNA) where: Base-Base interactions energy: -401.007 where: short stacking energy: -156.009 Base-Backbone interact. energy: -0.009 local terms energy: -162.260704 where: bonds (distance) C4'-P energy: -31.604 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -546.856105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.856105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.856105 (E_RNA) where: Base-Base interactions energy: -400.897 where: short stacking energy: -156.104 Base-Backbone interact. energy: -0.002 local terms energy: -145.957776 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -47.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -544.954217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.954217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.954217 (E_RNA) where: Base-Base interactions energy: -396.656 where: short stacking energy: -156.698 Base-Backbone interact. energy: -0.012 local terms energy: -148.286494 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -48.342 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -508.598681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.598681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.598681 (E_RNA) where: Base-Base interactions energy: -367.491 where: short stacking energy: -145.407 Base-Backbone interact. energy: -0.338 local terms energy: -140.769579 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -40.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -432.435312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.435312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.435312 (E_RNA) where: Base-Base interactions energy: -291.392 where: short stacking energy: -120.347 Base-Backbone interact. energy: -0.579 local terms energy: -140.819840 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -343.516879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.516879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.516879 (E_RNA) where: Base-Base interactions energy: -227.750 where: short stacking energy: -89.554 Base-Backbone interact. energy: -1.142 local terms energy: -114.624291 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -25.767 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -290.055668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.055668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.055668 (E_RNA) where: Base-Base interactions energy: -181.798 where: short stacking energy: -92.268 Base-Backbone interact. energy: -2.169 local terms energy: -106.088752 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -13.479 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: 9, replica: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -129.613157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.613157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.613157 (E_RNA) where: Base-Base interactions energy: -48.888 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.526 local terms energy: -81.485925 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: 0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -182.543970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.543970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.543970 (E_RNA) where: Base-Base interactions energy: -105.631 where: short stacking energy: -47.180 Base-Backbone interact. energy: 0.459 local terms energy: -77.538561 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: 2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -574.515723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.515723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.515723 (E_RNA) where: Base-Base interactions energy: -408.065 where: short stacking energy: -164.142 Base-Backbone interact. energy: -0.360 local terms energy: -166.090505 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -36.291 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -557.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178599 (E_RNA) where: Base-Base interactions energy: -409.046 where: short stacking energy: -160.659 Base-Backbone interact. energy: -0.092 local terms energy: -148.414617 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -542.789929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789929 (E_RNA) where: Base-Base interactions energy: -398.065 where: short stacking energy: -157.083 Base-Backbone interact. energy: -0.006 local terms energy: -148.305466 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.587 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -544.744817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.744817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744817 (E_RNA) where: Base-Base interactions energy: -391.435 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.487 local terms energy: -152.822394 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -23.693 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -20.880 tors. eta vs tors. theta energy: -48.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -508.346322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.346322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.346322 (E_RNA) where: Base-Base interactions energy: -362.312 where: short stacking energy: -134.147 Base-Backbone interact. energy: -0.121 local terms energy: -145.913344 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -38.797 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: 134 Temperature: 1.150000 Total energy: -424.191220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.191220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.191220 (E_RNA) where: Base-Base interactions energy: -296.634 where: short stacking energy: -102.610 Base-Backbone interact. energy: -2.376 local terms energy: -127.020113 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -329.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.208365 (E_RNA) where: Base-Base interactions energy: -216.423 where: short stacking energy: -90.716 Base-Backbone interact. energy: -0.152 local terms energy: -112.633369 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -13.665 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: 8, replica: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -268.644518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.644518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.644518 (E_RNA) where: Base-Base interactions energy: -183.539 where: short stacking energy: -74.986 Base-Backbone interact. energy: 0.545 local terms energy: -86.007718 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -187.483671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.483671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.483671 (E_RNA) where: Base-Base interactions energy: -87.909 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.271 local terms energy: -99.303887 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -130.525644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.525644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.525644 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -37.066 Base-Backbone interact. energy: 3.606 local terms energy: -92.092756 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: 1.019 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: 1, replica: 7 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -567.721622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.721622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.721622 (E_RNA) where: Base-Base interactions energy: -408.373 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.003 local terms energy: -159.345650 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -50.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -565.182691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182691 (E_RNA) where: Base-Base interactions energy: -403.662 where: short stacking energy: -163.380 Base-Backbone interact. energy: -0.001 local terms energy: -161.519902 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -540.358834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.358834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.358834 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -153.195 Base-Backbone interact. energy: -0.004 local terms energy: -153.658491 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -28.431 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -21.234 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: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -516.631517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.631517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.631517 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -146.030 Base-Backbone interact. energy: 1.188 local terms energy: -140.268555 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -31.997 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -43.895 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: 1 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -537.333962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.333962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.333962 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.814 local terms energy: -147.220896 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -30.360 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -45.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -409.416788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.416788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.416788 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -108.541 Base-Backbone interact. energy: -0.290 local terms energy: -131.722555 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -33.801 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: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -333.840835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.840835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.840835 (E_RNA) where: Base-Base interactions energy: -221.365 where: short stacking energy: -93.121 Base-Backbone interact. energy: -1.212 local terms energy: -111.456043 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -325.193123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.193123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.193123 (E_RNA) where: Base-Base interactions energy: -222.555 where: short stacking energy: -97.531 Base-Backbone interact. energy: -1.762 local terms energy: -101.466621 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -176.481407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.481407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.481407 (E_RNA) where: Base-Base interactions energy: -81.756 where: short stacking energy: -43.187 Base-Backbone interact. energy: -0.462 local terms energy: -94.318308 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -141.527110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.527110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.527110 (E_RNA) where: Base-Base interactions energy: -57.072 where: short stacking energy: -34.118 Base-Backbone interact. energy: -1.098 local terms energy: -83.357054 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -1.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -567.416289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.416289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.416289 (E_RNA) where: Base-Base interactions energy: -400.700 where: short stacking energy: -157.470 Base-Backbone interact. energy: -0.158 local terms energy: -166.558413 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -32.826 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -50.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -563.647869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.647869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.647869 (E_RNA) where: Base-Base interactions energy: -406.142 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.042 local terms energy: -157.932585 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -50.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -548.230186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.230186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230186 (E_RNA) where: Base-Base interactions energy: -385.757 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.175 local terms energy: -162.298088 where: bonds (distance) C4'-P energy: -31.051 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -508.974219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.974219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.974219 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -140.233 Base-Backbone interact. energy: -0.112 local terms energy: -138.515697 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.941126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941126 (E_RNA) where: Base-Base interactions energy: -392.051 where: short stacking energy: -159.789 Base-Backbone interact. energy: -0.001 local terms energy: -142.889416 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -20.152 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: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -424.260068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.260068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.260068 (E_RNA) where: Base-Base interactions energy: -294.961 where: short stacking energy: -123.494 Base-Backbone interact. energy: 0.314 local terms energy: -131.210013 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -341.749804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.749804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.749804 (E_RNA) where: Base-Base interactions energy: -230.296 where: short stacking energy: -99.004 Base-Backbone interact. energy: -1.694 local terms energy: -111.948145 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -28.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.189 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -306.651731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.651731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.651731 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.719 local terms energy: -102.191274 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -18.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -153.595983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.595983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.595983 (E_RNA) where: Base-Base interactions energy: -72.279 where: short stacking energy: -37.588 Base-Backbone interact. energy: 1.821 local terms energy: -84.183344 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -4.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -121.971483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.971483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.971483 (E_RNA) where: Base-Base interactions energy: -35.401 where: short stacking energy: -35.901 Base-Backbone interact. energy: -0.069 local terms energy: -87.861033 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -568.179297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.179297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.179297 (E_RNA) where: Base-Base interactions energy: -404.052 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.000 local terms energy: -164.127323 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -50.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -540.645805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.645805 (E_RNA) where: Base-Base interactions energy: -387.616 where: short stacking energy: -148.518 Base-Backbone interact. energy: -0.019 local terms energy: -153.010563 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -44.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -548.587725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.587725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.587725 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -157.989 Base-Backbone interact. energy: -0.318 local terms energy: -149.182598 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -543.776223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.776223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.776223 (E_RNA) where: Base-Base interactions energy: -397.749 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.016 local terms energy: -146.011098 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -50.485 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: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -500.050135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.050135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050135 (E_RNA) where: Base-Base interactions energy: -360.043 where: short stacking energy: -135.262 Base-Backbone interact. energy: 0.466 local terms energy: -140.472593 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -41.467 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: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -424.076704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.076704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.076704 (E_RNA) where: Base-Base interactions energy: -301.902 where: short stacking energy: -107.474 Base-Backbone interact. energy: -0.175 local terms energy: -123.449861 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -27.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -363.539263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539263 (E_RNA) where: Base-Base interactions energy: -254.911 where: short stacking energy: -104.338 Base-Backbone interact. energy: 0.076 local terms energy: -109.610231 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -19.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -299.550082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.550082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.550082 (E_RNA) where: Base-Base interactions energy: -204.720 where: short stacking energy: -86.525 Base-Backbone interact. energy: -0.705 local terms energy: -94.167231 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -13.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -186.694768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.694768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.694768 (E_RNA) where: Base-Base interactions energy: -97.109 where: short stacking energy: -45.339 Base-Backbone interact. energy: 0.613 local terms energy: -90.198281 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: 4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -136.960976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.960976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.960976 (E_RNA) where: Base-Base interactions energy: -58.448 where: short stacking energy: -53.354 Base-Backbone interact. energy: -0.239 local terms energy: -78.274571 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -5.894 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: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -566.527084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.527084 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.574 local terms energy: -166.915033 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -34.911 flat angles P-C4'-P energy: -24.329 tors. eta vs tors. theta energy: -49.709 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: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -548.704961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.704961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.704961 (E_RNA) where: Base-Base interactions energy: -392.789 where: short stacking energy: -155.340 Base-Backbone interact. energy: -0.011 local terms energy: -158.051835 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -46.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -553.512224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.512224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.512224 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -158.898 Base-Backbone interact. energy: -0.007 local terms energy: -157.402145 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -545.049214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.049214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.049214 (E_RNA) where: Base-Base interactions energy: -385.124 where: short stacking energy: -152.968 Base-Backbone interact. energy: -0.109 local terms energy: -159.816752 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.893 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -495.097132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.097132 (E_RNA) where: Base-Base interactions energy: -347.062 where: short stacking energy: -127.141 Base-Backbone interact. energy: -0.241 local terms energy: -147.793956 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -33.577 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -40.129 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: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -419.623011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.623011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.623011 (E_RNA) where: Base-Base interactions energy: -293.786 where: short stacking energy: -113.171 Base-Backbone interact. energy: 0.270 local terms energy: -126.562349 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -28.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -344.612805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.612805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.612805 (E_RNA) where: Base-Base interactions energy: -238.551 where: short stacking energy: -89.828 Base-Backbone interact. energy: 0.757 local terms energy: -107.505711 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -292.659481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.659481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.659481 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -74.988 Base-Backbone interact. energy: -0.287 local terms energy: -80.965807 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -5.291 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -166.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.893201 (E_RNA) where: Base-Base interactions energy: -88.805 where: short stacking energy: -38.801 Base-Backbone interact. energy: -1.310 local terms energy: -76.777849 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: 6.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -127.709848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.709848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.709848 (E_RNA) where: Base-Base interactions energy: -42.840 where: short stacking energy: -27.394 Base-Backbone interact. energy: 0.220 local terms energy: -85.089787 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: 6.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -572.230193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.230193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.230193 (E_RNA) where: Base-Base interactions energy: -409.732 where: short stacking energy: -165.442 Base-Backbone interact. energy: -0.166 local terms energy: -162.331924 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -559.268504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.268504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.268504 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -161.637 Base-Backbone interact. energy: -0.021 local terms energy: -155.797928 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -48.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -539.408025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.408025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.408025 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -152.413 Base-Backbone interact. energy: -0.003 local terms energy: -154.176599 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -44.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -540.463285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.463285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.463285 (E_RNA) where: Base-Base interactions energy: -387.400 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.013 local terms energy: -153.050830 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -49.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -506.484810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.484810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.484810 (E_RNA) where: Base-Base interactions energy: -362.414 where: short stacking energy: -139.882 Base-Backbone interact. energy: -0.172 local terms energy: -143.898583 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -40.217 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: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -467.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.735470 (E_RNA) where: Base-Base interactions energy: -325.641 where: short stacking energy: -120.840 Base-Backbone interact. energy: -0.528 local terms energy: -141.566819 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -35.484 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: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -352.057503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.057503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.057503 (E_RNA) where: Base-Base interactions energy: -223.866 where: short stacking energy: -104.351 Base-Backbone interact. energy: -0.200 local terms energy: -128.269771 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -24.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -303.248788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.248788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.248788 (E_RNA) where: Base-Base interactions energy: -191.859 where: short stacking energy: -83.661 Base-Backbone interact. energy: -0.513 local terms energy: -110.876337 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -19.607 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: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -139.251322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.251322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.251322 (E_RNA) where: Base-Base interactions energy: -57.840 where: short stacking energy: -49.897 Base-Backbone interact. energy: -0.381 local terms energy: -81.030298 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: 0.961 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: 10, replica: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -120.778153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.778153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.778153 (E_RNA) where: Base-Base interactions energy: -32.570 where: short stacking energy: -32.429 Base-Backbone interact. energy: -1.323 local terms energy: -86.885203 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: 3.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -570.657019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.657019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.657019 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.003 local terms energy: -160.506102 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -563.878748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.878748 (E_RNA) where: Base-Base interactions energy: -401.830 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.575 local terms energy: -161.474077 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.670 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -48.658 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -549.628068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.628068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.628068 (E_RNA) where: Base-Base interactions energy: -390.905 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.020 local terms energy: -158.703307 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -543.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.683263 (E_RNA) where: Base-Base interactions energy: -383.288 where: short stacking energy: -155.404 Base-Backbone interact. energy: -0.025 local terms energy: -163.423622 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -25.048 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -483.222626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.222626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.222626 (E_RNA) where: Base-Base interactions energy: -340.074 where: short stacking energy: -134.625 Base-Backbone interact. energy: -0.115 local terms energy: -143.033222 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -39.029 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -475.370331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.370331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.370331 (E_RNA) where: Base-Base interactions energy: -339.274 where: short stacking energy: -138.251 Base-Backbone interact. energy: 0.658 local terms energy: -136.754464 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -41.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -345.448785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.448785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.448785 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.315 local terms energy: -116.112139 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -303.938379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.938379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.938379 (E_RNA) where: Base-Base interactions energy: -198.509 where: short stacking energy: -82.979 Base-Backbone interact. energy: 0.032 local terms energy: -106.191045 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -148.191673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.191673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.191673 (E_RNA) where: Base-Base interactions energy: -59.922 where: short stacking energy: -55.543 Base-Backbone interact. energy: -0.346 local terms energy: -87.923287 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -130.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.475976 (E_RNA) where: Base-Base interactions energy: -43.208 where: short stacking energy: -34.923 Base-Backbone interact. energy: 0.336 local terms energy: -87.604152 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -0.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -572.020423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.020423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.020423 (E_RNA) where: Base-Base interactions energy: -403.268 where: short stacking energy: -164.232 Base-Backbone interact. energy: -0.000 local terms energy: -169.115901 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -562.436536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.436536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.436536 (E_RNA) where: Base-Base interactions energy: -402.599 where: short stacking energy: -160.427 Base-Backbone interact. energy: -0.001 local terms energy: -159.836314 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -549.899066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.899066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.899066 (E_RNA) where: Base-Base interactions energy: -389.332 where: short stacking energy: -151.635 Base-Backbone interact. energy: -0.084 local terms energy: -160.482936 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -47.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -544.889121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889121 (E_RNA) where: Base-Base interactions energy: -388.683 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.211 local terms energy: -155.995117 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -48.310 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: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -494.831416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.831416 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -137.330 Base-Backbone interact. energy: -0.800 local terms energy: -148.259945 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -482.991248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.991248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.991248 (E_RNA) where: Base-Base interactions energy: -338.402 where: short stacking energy: -125.299 Base-Backbone interact. energy: -0.151 local terms energy: -144.437359 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -36.989 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: 2 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -396.689008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.689008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.689008 (E_RNA) where: Base-Base interactions energy: -274.174 where: short stacking energy: -97.733 Base-Backbone interact. energy: -1.364 local terms energy: -121.151379 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -25.809 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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -327.528297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.528297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.528297 (E_RNA) where: Base-Base interactions energy: -209.082 where: short stacking energy: -92.871 Base-Backbone interact. energy: 0.699 local terms energy: -119.144825 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -165.739680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.739680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.739680 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.821 local terms energy: -77.435700 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -158.470458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.470458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.470458 (E_RNA) where: Base-Base interactions energy: -68.339 where: short stacking energy: -41.983 Base-Backbone interact. energy: 1.341 local terms energy: -91.471855 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -6.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -571.174397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.174397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.174397 (E_RNA) where: Base-Base interactions energy: -394.017 where: short stacking energy: -159.888 Base-Backbone interact. energy: -0.000 local terms energy: -177.156598 where: bonds (distance) C4'-P energy: -32.241 bonds (distance) P-C4' energy: -33.021 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -50.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -564.020078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.020078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.020078 (E_RNA) where: Base-Base interactions energy: -399.077 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.004 local terms energy: -164.939433 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -51.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -556.511800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.511800 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -155.132 Base-Backbone interact. energy: -0.220 local terms energy: -155.555795 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -33.410 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -46.980 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: 142 Temperature: 1.050000 Total energy: -541.883680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.883680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.883680 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -153.483 Base-Backbone interact. energy: -0.000 local terms energy: -142.953194 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -506.157176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.157176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157176 (E_RNA) where: Base-Base interactions energy: -373.787 where: short stacking energy: -144.021 Base-Backbone interact. energy: 0.068 local terms energy: -132.437701 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -42.306 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: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -490.235223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.235223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.235223 (E_RNA) where: Base-Base interactions energy: -340.834 where: short stacking energy: -137.645 Base-Backbone interact. energy: -0.156 local terms energy: -149.323692 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -380.237134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.237134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.237134 (E_RNA) where: Base-Base interactions energy: -256.904 where: short stacking energy: -97.185 Base-Backbone interact. energy: -0.215 local terms energy: -123.118476 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -21.533 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: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -274.783438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.783438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.783438 (E_RNA) where: Base-Base interactions energy: -173.557 where: short stacking energy: -86.948 Base-Backbone interact. energy: -0.543 local terms energy: -100.683623 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -11.649 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: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -258.086094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.086094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086094 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.548 local terms energy: -92.294724 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -134.203284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.203284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.203284 (E_RNA) where: Base-Base interactions energy: -53.643 where: short stacking energy: -39.775 Base-Backbone interact. energy: -0.453 local terms energy: -80.302637 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -570.814960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.814960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.814960 (E_RNA) where: Base-Base interactions energy: -411.184 where: short stacking energy: -165.459 Base-Backbone interact. energy: -0.051 local terms energy: -159.579215 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -565.069719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.069719 (E_RNA) where: Base-Base interactions energy: -401.024 where: short stacking energy: -157.290 Base-Backbone interact. energy: 0.449 local terms energy: -164.494184 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -544.772316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.772316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.772316 (E_RNA) where: Base-Base interactions energy: -391.361 where: short stacking energy: -152.594 Base-Backbone interact. energy: -0.290 local terms energy: -153.725245 where: bonds (distance) C4'-P energy: -24.674 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.081 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: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -505.243239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.243239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.243239 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.474 local terms energy: -126.853468 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -39.086 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -536.474024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.474024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.474024 (E_RNA) where: Base-Base interactions energy: -382.944 where: short stacking energy: -150.139 Base-Backbone interact. energy: -1.082 local terms energy: -152.448291 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -34.361 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -45.010 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: 143 Temperature: 1.150000 Total energy: -485.116396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.116396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.116396 (E_RNA) where: Base-Base interactions energy: -347.535 where: short stacking energy: -122.987 Base-Backbone interact. energy: 1.338 local terms energy: -138.919864 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -39.304 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: 7, replica: 2 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -393.276204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.276204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.276204 (E_RNA) where: Base-Base interactions energy: -277.059 where: short stacking energy: -110.613 Base-Backbone interact. energy: -0.945 local terms energy: -115.272291 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -267.904562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.904562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.904562 (E_RNA) where: Base-Base interactions energy: -176.659 where: short stacking energy: -68.481 Base-Backbone interact. energy: -0.173 local terms energy: -91.072094 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -8.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -288.043290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.043290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.043290 (E_RNA) where: Base-Base interactions energy: -186.837 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.521 local terms energy: -100.685764 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -131.158243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.158243 (E_RNA) where: Base-Base interactions energy: -30.717 where: short stacking energy: -23.657 Base-Backbone interact. energy: -1.095 local terms energy: -99.346301 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -3.261 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: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -574.750043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.750043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.750043 (E_RNA) where: Base-Base interactions energy: -407.222 where: short stacking energy: -162.718 Base-Backbone interact. energy: -0.001 local terms energy: -167.527255 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -49.530 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -565.969932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969932 (E_RNA) where: Base-Base interactions energy: -398.505 where: short stacking energy: -156.905 Base-Backbone interact. energy: -0.011 local terms energy: -167.453629 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -26.486 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -554.586662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.586662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.586662 (E_RNA) where: Base-Base interactions energy: -398.566 where: short stacking energy: -156.578 Base-Backbone interact. energy: -0.126 local terms energy: -155.894928 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -47.277 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -497.800546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800546 (E_RNA) where: Base-Base interactions energy: -365.752 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.218 local terms energy: -131.831460 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -535.722594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.722594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.722594 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -153.525 Base-Backbone interact. energy: -0.055 local terms energy: -148.007576 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -457.832071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.832071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.832071 (E_RNA) where: Base-Base interactions energy: -332.247 where: short stacking energy: -130.078 Base-Backbone interact. energy: -0.088 local terms energy: -128.036565 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -394.054845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054845 (E_RNA) where: Base-Base interactions energy: -279.448 where: short stacking energy: -101.387 Base-Backbone interact. energy: -0.736 local terms energy: -113.909927 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -17.358 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: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -315.823878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.823878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.823878 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -95.388 Base-Backbone interact. energy: 1.370 local terms energy: -109.945174 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -19.689 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: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -268.154118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.154118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.154118 (E_RNA) where: Base-Base interactions energy: -170.695 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.143 local terms energy: -97.710720 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -24.272 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -14.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -128.032040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.032040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.032040 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -37.784 Base-Backbone interact. energy: -0.548 local terms energy: -84.995276 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: 4.436 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: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -573.712635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.712635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.712635 (E_RNA) where: Base-Base interactions energy: -411.127 where: short stacking energy: -166.655 Base-Backbone interact. energy: -0.041 local terms energy: -162.544611 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -548.967523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.967523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.967523 (E_RNA) where: Base-Base interactions energy: -397.271 where: short stacking energy: -155.385 Base-Backbone interact. energy: -0.006 local terms energy: -152.432247 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -541.494701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.494701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.494701 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.031 local terms energy: -148.178185 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.086 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: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -540.256003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.256003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.256003 (E_RNA) where: Base-Base interactions energy: -395.786 where: short stacking energy: -157.924 Base-Backbone interact. energy: -0.012 local terms energy: -144.457293 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -499.204646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.204646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.204646 (E_RNA) where: Base-Base interactions energy: -352.321 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.259 local terms energy: -146.624661 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -524.135965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.135965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.135965 (E_RNA) where: Base-Base interactions energy: -376.943 where: short stacking energy: -142.914 Base-Backbone interact. energy: -0.135 local terms energy: -148.894846 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -45.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -432.292076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.292076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.292076 (E_RNA) where: Base-Base interactions energy: -305.125 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.090 local terms energy: -127.076882 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -317.853815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.853815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.853815 (E_RNA) where: Base-Base interactions energy: -215.028 where: short stacking energy: -82.575 Base-Backbone interact. energy: -0.300 local terms energy: -102.665461 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -252.674623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.674623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.674623 (E_RNA) where: Base-Base interactions energy: -137.122 where: short stacking energy: -59.363 Base-Backbone interact. energy: -0.449 local terms energy: -115.103759 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -119.794958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.794958 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -25.843 Base-Backbone interact. energy: -0.206 local terms energy: -76.652714 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -22.204 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: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -570.631196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631196 (E_RNA) where: Base-Base interactions energy: -401.790 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.012 local terms energy: -168.829125 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -48.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -558.448055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.448055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.448055 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.127 local terms energy: -152.106329 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -46.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -549.215355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.215355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.215355 (E_RNA) where: Base-Base interactions energy: -388.832 where: short stacking energy: -153.421 Base-Backbone interact. energy: -0.003 local terms energy: -160.380644 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -47.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -542.408901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.408901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.408901 (E_RNA) where: Base-Base interactions energy: -395.900 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.015 local terms energy: -146.494118 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -510.459168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.459168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.459168 (E_RNA) where: Base-Base interactions energy: -363.572 where: short stacking energy: -147.333 Base-Backbone interact. energy: -0.006 local terms energy: -146.881489 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -43.015 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: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -521.298547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.298547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.298547 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -153.632 Base-Backbone interact. energy: -0.003 local terms energy: -153.291156 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -476.789800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.789800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.789800 (E_RNA) where: Base-Base interactions energy: -330.315 where: short stacking energy: -125.902 Base-Backbone interact. energy: -0.282 local terms energy: -146.192865 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -22.662 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: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -288.591851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.591851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.591851 (E_RNA) where: Base-Base interactions energy: -180.036 where: short stacking energy: -69.811 Base-Backbone interact. energy: -1.195 local terms energy: -107.361621 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -251.537939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.537939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.537939 (E_RNA) where: Base-Base interactions energy: -146.656 where: short stacking energy: -75.249 Base-Backbone interact. energy: -0.177 local terms energy: -104.704936 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -13.885 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -133.822013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.822013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.822013 (E_RNA) where: Base-Base interactions energy: -52.132 where: short stacking energy: -35.347 Base-Backbone interact. energy: 0.888 local terms energy: -82.577608 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -4.829 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: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -564.494836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.494836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494836 (E_RNA) where: Base-Base interactions energy: -395.313 where: short stacking energy: -155.876 Base-Backbone interact. energy: -0.001 local terms energy: -169.181325 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -24.621 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: 2, replica: 5 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -558.686119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.686119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.686119 (E_RNA) where: Base-Base interactions energy: -399.453 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.001 local terms energy: -159.232427 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -32.745 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -50.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -566.157209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.157209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.157209 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.007 local terms energy: -162.392895 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -45.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -553.334950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.334950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.334950 (E_RNA) where: Base-Base interactions energy: -393.607 where: short stacking energy: -159.690 Base-Backbone interact. energy: -0.005 local terms energy: -159.722752 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.799 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -515.220706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.220706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.220706 (E_RNA) where: Base-Base interactions energy: -371.378 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.295 local terms energy: -143.547839 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -41.520 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: 147 Temperature: 1.150000 Total energy: -525.309416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.309416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.309416 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -154.783 Base-Backbone interact. energy: -0.122 local terms energy: -137.268206 where: bonds (distance) C4'-P energy: -12.313 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.666 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -462.874906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.874906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.874906 (E_RNA) where: Base-Base interactions energy: -329.568 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.334 local terms energy: -132.973308 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -270.272146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.272146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272146 (E_RNA) where: Base-Base interactions energy: -176.863 where: short stacking energy: -70.314 Base-Backbone interact. energy: -0.577 local terms energy: -95.847510 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -22.754 flat angles P-C4'-P energy: -7.914 tors. eta vs tors. theta energy: -11.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -260.205438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.205438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205438 (E_RNA) where: Base-Base interactions energy: -157.679 where: short stacking energy: -71.292 Base-Backbone interact. energy: -0.322 local terms energy: -102.204404 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -17.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -132.992742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.992742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.992742 (E_RNA) where: Base-Base interactions energy: -49.936 where: short stacking energy: -42.019 Base-Backbone interact. energy: 2.062 local terms energy: -88.105606 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -567.553584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.553584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553584 (E_RNA) where: Base-Base interactions energy: -403.592 where: short stacking energy: -161.390 Base-Backbone interact. energy: -0.002 local terms energy: -163.959424 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -559.580646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.580646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.580646 (E_RNA) where: Base-Base interactions energy: -401.507 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.003 local terms energy: -158.070834 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -551.517005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.517005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.517005 (E_RNA) where: Base-Base interactions energy: -388.929 where: short stacking energy: -148.542 Base-Backbone interact. energy: -0.315 local terms energy: -162.272610 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -45.886 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: 148 Temperature: 1.050000 Total energy: -544.990421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.990421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.990421 (E_RNA) where: Base-Base interactions energy: -388.327 where: short stacking energy: -147.447 Base-Backbone interact. energy: 0.631 local terms energy: -157.295138 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -530.375647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.375647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375647 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -150.113 Base-Backbone interact. energy: -0.015 local terms energy: -143.013885 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -498.585134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.585134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.585134 (E_RNA) where: Base-Base interactions energy: -361.217 where: short stacking energy: -134.562 Base-Backbone interact. energy: 1.699 local terms energy: -139.066808 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -468.066269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.066269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.066269 (E_RNA) where: Base-Base interactions energy: -333.631 where: short stacking energy: -124.128 Base-Backbone interact. energy: -0.250 local terms energy: -134.185357 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.761 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -293.566561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.566561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.566561 (E_RNA) where: Base-Base interactions energy: -195.702 where: short stacking energy: -81.290 Base-Backbone interact. energy: -0.127 local terms energy: -97.737239 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -10.341 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: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -267.457209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.457209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.457209 (E_RNA) where: Base-Base interactions energy: -168.992 where: short stacking energy: -75.467 Base-Backbone interact. energy: 0.830 local terms energy: -99.294393 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.017 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: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -140.827338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.827338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.827338 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -43.669 Base-Backbone interact. energy: -0.412 local terms energy: -78.361734 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -573.540109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.540109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.540109 (E_RNA) where: Base-Base interactions energy: -408.725 where: short stacking energy: -162.596 Base-Backbone interact. energy: -0.004 local terms energy: -164.811522 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -51.476 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -554.502320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.502320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.502320 (E_RNA) where: Base-Base interactions energy: -396.339 where: short stacking energy: -159.166 Base-Backbone interact. energy: -0.006 local terms energy: -158.157308 where: bonds (distance) C4'-P energy: -30.362 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -51.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -563.221659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221659 (E_RNA) where: Base-Base interactions energy: -398.214 where: short stacking energy: -162.141 Base-Backbone interact. energy: -0.005 local terms energy: -165.002485 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -534.046789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.046789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.046789 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.015 local terms energy: -149.182333 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -49.304 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: 149 Temperature: 1.100000 Total energy: -539.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.726301 (E_RNA) where: Base-Base interactions energy: -374.681 where: short stacking energy: -147.103 Base-Backbone interact. energy: -0.005 local terms energy: -165.152760 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -479.854959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.854959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.854959 (E_RNA) where: Base-Base interactions energy: -358.558 where: short stacking energy: -142.338 Base-Backbone interact. energy: -0.367 local terms energy: -120.929691 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -495.814464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.814464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814464 (E_RNA) where: Base-Base interactions energy: -355.896 where: short stacking energy: -138.230 Base-Backbone interact. energy: 1.202 local terms energy: -141.120050 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -293.277013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.277013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.277013 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -89.249 Base-Backbone interact. energy: 0.619 local terms energy: -101.871328 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -18.359 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: 149 Temperature: 1.300000 Total energy: -241.074805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.074805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.074805 (E_RNA) where: Base-Base interactions energy: -144.813 where: short stacking energy: -77.969 Base-Backbone interact. energy: 1.106 local terms energy: -97.368368 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -111.781577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.781577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.781577 (E_RNA) where: Base-Base interactions energy: -34.127 where: short stacking energy: -25.230 Base-Backbone interact. energy: 0.075 local terms energy: -77.729970 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: 2.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -565.318822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.318822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.318822 (E_RNA) where: Base-Base interactions energy: -407.218 where: short stacking energy: -160.917 Base-Backbone interact. energy: 2.255 local terms energy: -160.355667 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -48.481 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: 5 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -560.991442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.991442 (E_RNA) where: Base-Base interactions energy: -402.978 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.017 local terms energy: -158.024204 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -547.286302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.286302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.286302 (E_RNA) where: Base-Base interactions energy: -401.081 where: short stacking energy: -152.500 Base-Backbone interact. energy: -0.295 local terms energy: -145.910949 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -547.642149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.642149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.642149 (E_RNA) where: Base-Base interactions energy: -389.836 where: short stacking energy: -154.480 Base-Backbone interact. energy: -0.010 local terms energy: -157.796153 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -558.629661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.629661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.629661 (E_RNA) where: Base-Base interactions energy: -399.554 where: short stacking energy: -159.478 Base-Backbone interact. energy: -0.325 local terms energy: -158.751255 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -49.146 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: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -473.872429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.872429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.872429 (E_RNA) where: Base-Base interactions energy: -344.821 where: short stacking energy: -124.021 Base-Backbone interact. energy: -0.135 local terms energy: -128.916496 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -35.508 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: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -483.684630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.684630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.684630 (E_RNA) where: Base-Base interactions energy: -343.334 where: short stacking energy: -132.904 Base-Backbone interact. energy: -0.574 local terms energy: -139.777239 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -42.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -285.176318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176318 (E_RNA) where: Base-Base interactions energy: -180.756 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.495 local terms energy: -103.925539 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -16.387 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -138.369803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.369803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.369803 (E_RNA) where: Base-Base interactions energy: -53.886 where: short stacking energy: -35.602 Base-Backbone interact. energy: 0.352 local terms energy: -84.835649 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: 7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -232.840182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.840182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.840182 (E_RNA) where: Base-Base interactions energy: -139.557 where: short stacking energy: -49.392 Base-Backbone interact. energy: -0.930 local terms energy: -92.352392 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -9.291 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: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -569.130044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.130044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.130044 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.001 local terms energy: -161.272544 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -569.848647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.848647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.848647 (E_RNA) where: Base-Base interactions energy: -413.102 where: short stacking energy: -165.283 Base-Backbone interact. energy: -0.005 local terms energy: -158.265210 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -26.125 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: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -548.855111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.855111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.855111 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -155.772 Base-Backbone interact. energy: -0.242 local terms energy: -146.076503 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -46.686 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -550.737747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.737747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.737747 (E_RNA) where: Base-Base interactions energy: -391.426 where: short stacking energy: -153.440 Base-Backbone interact. energy: -0.002 local terms energy: -160.424467 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -47.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -536.595074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.595074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.595074 (E_RNA) where: Base-Base interactions energy: -384.258 where: short stacking energy: -143.294 Base-Backbone interact. energy: -0.424 local terms energy: -152.790436 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -47.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -493.810853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.810853 (E_RNA) where: Base-Base interactions energy: -360.893 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.072 local terms energy: -132.846027 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -23.881 tors. eta vs tors. theta energy: -42.363 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -462.216380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.216380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.216380 (E_RNA) where: Base-Base interactions energy: -324.307 where: short stacking energy: -118.993 Base-Backbone interact. energy: 1.083 local terms energy: -138.992620 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -306.382801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.382801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.382801 (E_RNA) where: Base-Base interactions energy: -200.144 where: short stacking energy: -73.323 Base-Backbone interact. energy: 0.247 local terms energy: -106.485599 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -17.123 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -130.722485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722485 (E_RNA) where: Base-Base interactions energy: -47.311 where: short stacking energy: -40.591 Base-Backbone interact. energy: -0.914 local terms energy: -82.497948 where: bonds (distance) C4'-P energy: -16.804 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: 0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -195.788345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.788345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.788345 (E_RNA) where: Base-Base interactions energy: -110.640 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.522 local terms energy: -84.626899 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: 0.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -566.982305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.982305 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.709 local terms energy: -166.447273 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -29.613 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -560.449575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.449575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.449575 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.000 local terms energy: -159.031912 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.179 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -557.862145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.862145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.862145 (E_RNA) where: Base-Base interactions energy: -396.250 where: short stacking energy: -159.293 Base-Backbone interact. energy: -0.089 local terms energy: -161.535674 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -546.878614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.878614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.878614 (E_RNA) where: Base-Base interactions energy: -396.018 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.136 local terms energy: -150.725054 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.184 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -533.261096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.261096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261096 (E_RNA) where: Base-Base interactions energy: -386.454 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.291 local terms energy: -146.516286 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -483.729484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.729484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.729484 (E_RNA) where: Base-Base interactions energy: -357.597 where: short stacking energy: -138.580 Base-Backbone interact. energy: -0.016 local terms energy: -126.116930 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -40.086 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -466.234511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.234511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.234511 (E_RNA) where: Base-Base interactions energy: -332.399 where: short stacking energy: -118.412 Base-Backbone interact. energy: -1.339 local terms energy: -132.496159 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.929 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: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -330.613543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.613543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.613543 (E_RNA) where: Base-Base interactions energy: -225.014 where: short stacking energy: -88.966 Base-Backbone interact. energy: -1.182 local terms energy: -104.429452 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -218.941595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.941595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.941595 (E_RNA) where: Base-Base interactions energy: -124.513 where: short stacking energy: -64.492 Base-Backbone interact. energy: -0.712 local terms energy: -94.406662 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -8.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -126.100544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.100544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.100544 (E_RNA) where: Base-Base interactions energy: -59.281 where: short stacking energy: -35.245 Base-Backbone interact. energy: -0.654 local terms energy: -66.166136 where: bonds (distance) C4'-P energy: -21.173 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -3.490 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -564.456226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.456226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456226 (E_RNA) where: Base-Base interactions energy: -409.726 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.003 local terms energy: -154.727099 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -20.252 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -563.760461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.760461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.760461 (E_RNA) where: Base-Base interactions energy: -399.694 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.000 local terms energy: -164.066701 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -27.952 tors. eta vs tors. theta energy: -49.568 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: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -550.412910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.412910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.412910 (E_RNA) where: Base-Base interactions energy: -398.423 where: short stacking energy: -150.703 Base-Backbone interact. energy: 0.984 local terms energy: -152.973275 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -48.182 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: 153 Temperature: 1.050000 Total energy: -536.824892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.824892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.824892 (E_RNA) where: Base-Base interactions energy: -388.258 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.045 local terms energy: -148.522224 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -44.604 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -534.851949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.851949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.851949 (E_RNA) where: Base-Base interactions energy: -379.935 where: short stacking energy: -148.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.711817 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -478.624288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.624288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.624288 (E_RNA) where: Base-Base interactions energy: -337.645 where: short stacking energy: -123.756 Base-Backbone interact. energy: 0.232 local terms energy: -141.211018 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -498.212084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.212084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.212084 (E_RNA) where: Base-Base interactions energy: -363.166 where: short stacking energy: -134.509 Base-Backbone interact. energy: -0.067 local terms energy: -134.978797 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -285.846313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.846313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.846313 (E_RNA) where: Base-Base interactions energy: -191.224 where: short stacking energy: -82.013 Base-Backbone interact. energy: -0.306 local terms energy: -94.316033 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -12.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -331.086841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.086841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.086841 (E_RNA) where: Base-Base interactions energy: -224.285 where: short stacking energy: -76.169 Base-Backbone interact. energy: 1.083 local terms energy: -107.885117 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -123.358836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.358836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358836 (E_RNA) where: Base-Base interactions energy: -48.931 where: short stacking energy: -42.328 Base-Backbone interact. energy: -0.300 local terms energy: -75.397510 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: 5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -566.495952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.495952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.495952 (E_RNA) where: Base-Base interactions energy: -406.581 where: short stacking energy: -164.368 Base-Backbone interact. energy: -0.001 local terms energy: -159.913981 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -553.376850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.376850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.376850 (E_RNA) where: Base-Base interactions energy: -390.571 where: short stacking energy: -155.599 Base-Backbone interact. energy: -0.003 local terms energy: -162.819464 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -557.740114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.740114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.740114 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.015 local terms energy: -152.325661 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -561.441052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.441052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.441052 (E_RNA) where: Base-Base interactions energy: -403.735 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.165 local terms energy: -157.540854 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.548 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: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -536.881160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.881160 (E_RNA) where: Base-Base interactions energy: -388.051 where: short stacking energy: -148.845 Base-Backbone interact. energy: -0.007 local terms energy: -149.022858 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -483.857430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.857430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.857430 (E_RNA) where: Base-Base interactions energy: -356.857 where: short stacking energy: -136.981 Base-Backbone interact. energy: 1.580 local terms energy: -128.820009 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -31.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -512.200983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.200983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.200983 (E_RNA) where: Base-Base interactions energy: -380.654 where: short stacking energy: -143.761 Base-Backbone interact. energy: -0.118 local terms energy: -131.429470 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -40.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -260.408101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.408101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.408101 (E_RNA) where: Base-Base interactions energy: -155.915 where: short stacking energy: -71.557 Base-Backbone interact. energy: -0.143 local terms energy: -104.350423 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -16.567 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: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -263.770509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.770509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.770509 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -74.479 Base-Backbone interact. energy: -0.633 local terms energy: -94.914367 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -138.925428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.925428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.925428 (E_RNA) where: Base-Base interactions energy: -46.997 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.414 local terms energy: -91.514457 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -570.535421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.535421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.535421 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -164.316 Base-Backbone interact. energy: -0.002 local terms energy: -161.340769 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -557.881735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.881735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.881735 (E_RNA) where: Base-Base interactions energy: -401.788 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.188 local terms energy: -155.905828 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -559.041566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.041566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.041566 (E_RNA) where: Base-Base interactions energy: -395.846 where: short stacking energy: -157.740 Base-Backbone interact. energy: -0.009 local terms energy: -165.869819 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -546.131328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.131328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.131328 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.001 local terms energy: -158.895591 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -47.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -538.680709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.680709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.680709 (E_RNA) where: Base-Base interactions energy: -392.554 where: short stacking energy: -155.648 Base-Backbone interact. energy: -0.006 local terms energy: -146.120535 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -47.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -516.507461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.507461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.507461 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -140.527 Base-Backbone interact. energy: -0.033 local terms energy: -138.557811 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -44.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -483.268340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.268340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.268340 (E_RNA) where: Base-Base interactions energy: -351.177 where: short stacking energy: -132.951 Base-Backbone interact. energy: 1.925 local terms energy: -134.016448 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -271.912754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.912754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.912754 (E_RNA) where: Base-Base interactions energy: -169.310 where: short stacking energy: -71.141 Base-Backbone interact. energy: -0.909 local terms energy: -101.693453 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -11.068 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -252.384523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.384523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.384523 (E_RNA) where: Base-Base interactions energy: -158.698 where: short stacking energy: -76.620 Base-Backbone interact. energy: -0.804 local terms energy: -92.882485 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -129.122195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.122195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.122195 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -29.355 Base-Backbone interact. energy: 0.026 local terms energy: -83.207491 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 10.236 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -570.193389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.193389 (E_RNA) where: Base-Base interactions energy: -401.196 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.000 local terms energy: -168.996608 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -33.899 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -49.609 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: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -564.426125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.426125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.426125 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.000 local terms energy: -166.157099 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -552.208309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.208309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.208309 (E_RNA) where: Base-Base interactions energy: -397.404 where: short stacking energy: -160.651 Base-Backbone interact. energy: -0.009 local terms energy: -154.795182 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -48.586 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: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -547.373950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.373950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.373950 (E_RNA) where: Base-Base interactions energy: -403.080 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.127 local terms energy: -144.167113 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -48.337 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: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -544.380876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.380876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.380876 (E_RNA) where: Base-Base interactions energy: -389.829 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.219 local terms energy: -154.333605 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -510.347869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347869 (E_RNA) where: Base-Base interactions energy: -371.583 where: short stacking energy: -139.386 Base-Backbone interact. energy: -0.126 local terms energy: -138.639746 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -40.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -476.174127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.174127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.174127 (E_RNA) where: Base-Base interactions energy: -352.458 where: short stacking energy: -137.314 Base-Backbone interact. energy: -0.572 local terms energy: -123.144057 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -261.471027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.471027 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -76.506 Base-Backbone interact. energy: 3.824 local terms energy: -89.792581 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -245.732920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.732920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.732920 (E_RNA) where: Base-Base interactions energy: -156.012 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.346 local terms energy: -89.374602 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -12.565 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: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -142.216807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.216807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.216807 (E_RNA) where: Base-Base interactions energy: -65.810 where: short stacking energy: -36.303 Base-Backbone interact. energy: 1.382 local terms energy: -77.789365 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -1.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -565.454070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.454070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.454070 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -160.642 Base-Backbone interact. energy: -0.480 local terms energy: -161.281217 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -563.910433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.910433 (E_RNA) where: Base-Base interactions energy: -400.610 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.043 local terms energy: -163.258284 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -555.423028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.423028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.423028 (E_RNA) where: Base-Base interactions energy: -395.927 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.122 local terms energy: -159.374329 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -543.431384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.431384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.431384 (E_RNA) where: Base-Base interactions energy: -386.453 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.521 local terms energy: -156.457165 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -533.798791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.798791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.798791 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -152.727 Base-Backbone interact. energy: -0.168 local terms energy: -145.099725 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -46.438 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: 2 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -467.871743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.871743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.871743 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -130.819 Base-Backbone interact. energy: -0.386 local terms energy: -120.239690 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -34.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -504.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.778738 (E_RNA) where: Base-Base interactions energy: -361.719 where: short stacking energy: -139.263 Base-Backbone interact. energy: -0.016 local terms energy: -143.043816 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -44.273 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: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -261.169243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.169243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.169243 (E_RNA) where: Base-Base interactions energy: -158.065 where: short stacking energy: -79.163 Base-Backbone interact. energy: -0.189 local terms energy: -102.915513 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -285.462084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.462084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.462084 (E_RNA) where: Base-Base interactions energy: -186.932 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.312 local terms energy: -98.217876 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -15.682 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -125.654592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.654592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.654592 (E_RNA) where: Base-Base interactions energy: -41.166 where: short stacking energy: -36.968 Base-Backbone interact. energy: -0.153 local terms energy: -84.335387 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -17.859 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -565.969477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.969477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.969477 (E_RNA) where: Base-Base interactions energy: -401.969 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.254 local terms energy: -163.746638 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -32.247 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -566.175379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.175379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.175379 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -160.535 Base-Backbone interact. energy: -0.122 local terms energy: -159.301953 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -48.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -550.390610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.390610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.390610 (E_RNA) where: Base-Base interactions energy: -403.764 where: short stacking energy: -159.608 Base-Backbone interact. energy: -0.069 local terms energy: -147.662135 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -550.550042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.550042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.550042 (E_RNA) where: Base-Base interactions energy: -395.724 where: short stacking energy: -162.070 Base-Backbone interact. energy: -0.001 local terms energy: -154.961588 where: bonds (distance) C4'-P energy: -28.216 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -491.967986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.967986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.967986 (E_RNA) where: Base-Base interactions energy: -347.729 where: short stacking energy: -136.538 Base-Backbone interact. energy: -0.133 local terms energy: -144.105506 where: bonds (distance) C4'-P energy: -28.477 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -37.547 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: 7 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -532.143736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.143736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.143736 (E_RNA) where: Base-Base interactions energy: -381.473 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.027 local terms energy: -151.621532 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -514.211927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.211927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.211927 (E_RNA) where: Base-Base interactions energy: -375.795 where: short stacking energy: -142.000 Base-Backbone interact. energy: 0.557 local terms energy: -138.974748 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -43.264 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -257.939519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.939519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.939519 (E_RNA) where: Base-Base interactions energy: -161.621 where: short stacking energy: -71.198 Base-Backbone interact. energy: 1.498 local terms energy: -97.816431 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -18.452 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: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -258.419638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.419638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.419638 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -72.288 Base-Backbone interact. energy: -0.416 local terms energy: -104.215371 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -126.790322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.790322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.790322 (E_RNA) where: Base-Base interactions energy: -56.242 where: short stacking energy: -24.429 Base-Backbone interact. energy: 0.907 local terms energy: -71.455828 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: 9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -566.767809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.767809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.767809 (E_RNA) where: Base-Base interactions energy: -410.304 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.003 local terms energy: -156.460828 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -50.136 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -550.175688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.175688 (E_RNA) where: Base-Base interactions energy: -392.929 where: short stacking energy: -153.182 Base-Backbone interact. energy: -0.726 local terms energy: -156.520431 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -46.936 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: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -553.170238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.170238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.170238 (E_RNA) where: Base-Base interactions energy: -392.134 where: short stacking energy: -150.063 Base-Backbone interact. energy: -0.002 local terms energy: -161.034331 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -46.569 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: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -494.168518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.168518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.168518 (E_RNA) where: Base-Base interactions energy: -356.986 where: short stacking energy: -143.300 Base-Backbone interact. energy: -0.051 local terms energy: -138.010367 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.879 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -539.048081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.048081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.048081 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -154.227 Base-Backbone interact. energy: -0.005 local terms energy: -152.593047 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -24.950 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: 6, replica: 7 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -530.246384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.246384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.246384 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -147.292 Base-Backbone interact. energy: -0.021 local terms energy: -152.993868 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -50.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -509.621879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.621879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.621879 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.034 local terms energy: -143.461188 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -44.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -260.909016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.909016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.909016 (E_RNA) where: Base-Base interactions energy: -157.029 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.206 local terms energy: -103.673560 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -5.406 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: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -254.613914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.613914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.613914 (E_RNA) where: Base-Base interactions energy: -157.001 where: short stacking energy: -52.121 Base-Backbone interact. energy: 2.113 local terms energy: -99.725629 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -130.721761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.721761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.721761 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -31.975 Base-Backbone interact. energy: -0.933 local terms energy: -90.321056 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -3.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -570.717416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.717416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.717416 (E_RNA) where: Base-Base interactions energy: -399.402 where: short stacking energy: -157.045 Base-Backbone interact. energy: -0.169 local terms energy: -171.146801 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -564.988028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.988028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988028 (E_RNA) where: Base-Base interactions energy: -402.664 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.003 local terms energy: -162.321243 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -52.713 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: 1 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -540.635492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.635492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.635492 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -153.306 Base-Backbone interact. energy: -0.271 local terms energy: -153.871824 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -45.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -501.132166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.132166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.132166 (E_RNA) where: Base-Base interactions energy: -367.084 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.073 local terms energy: -133.975065 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -37.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -535.027745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.027745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.027745 (E_RNA) where: Base-Base interactions energy: -383.319 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.026 local terms energy: -151.682427 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -46.902 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: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -521.569874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.569874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569874 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -148.989 Base-Backbone interact. energy: -0.055 local terms energy: -141.687052 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -45.131 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: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -500.390238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.390238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.390238 (E_RNA) where: Base-Base interactions energy: -368.007 where: short stacking energy: -144.451 Base-Backbone interact. energy: -0.399 local terms energy: -131.984584 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -279.940582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.940582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.940582 (E_RNA) where: Base-Base interactions energy: -178.308 where: short stacking energy: -73.690 Base-Backbone interact. energy: -0.236 local terms energy: -101.396988 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -13.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -295.103567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.103567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.103567 (E_RNA) where: Base-Base interactions energy: -189.418 where: short stacking energy: -74.522 Base-Backbone interact. energy: -1.082 local terms energy: -104.603847 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -15.258 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: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -143.844488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.844488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.844488 (E_RNA) where: Base-Base interactions energy: -61.055 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.498 local terms energy: -83.594561 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -563.251354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.251354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.251354 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -162.882 Base-Backbone interact. energy: -0.063 local terms energy: -156.669153 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -48.947 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: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -564.403818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.403818 (E_RNA) where: Base-Base interactions energy: -404.927 where: short stacking energy: -165.341 Base-Backbone interact. energy: -0.012 local terms energy: -159.463974 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -547.105824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.105824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.105824 (E_RNA) where: Base-Base interactions energy: -389.347 where: short stacking energy: -153.637 Base-Backbone interact. energy: -0.010 local terms energy: -157.749054 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -26.793 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -542.491288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.491288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.491288 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -156.849 Base-Backbone interact. energy: -0.297 local terms energy: -146.801793 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -497.596443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.596443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596443 (E_RNA) where: Base-Base interactions energy: -368.754 where: short stacking energy: -138.427 Base-Backbone interact. energy: -0.087 local terms energy: -128.756185 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -527.389818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.389818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.389818 (E_RNA) where: Base-Base interactions energy: -385.470 where: short stacking energy: -151.160 Base-Backbone interact. energy: -0.017 local terms energy: -141.903235 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -497.626070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.626070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.626070 (E_RNA) where: Base-Base interactions energy: -361.336 where: short stacking energy: -138.707 Base-Backbone interact. energy: -0.081 local terms energy: -136.209352 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -46.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -317.832114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.832114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.832114 (E_RNA) where: Base-Base interactions energy: -214.517 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.218 local terms energy: -103.294299 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -21.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -263.179054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.179054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.179054 (E_RNA) where: Base-Base interactions energy: -175.017 where: short stacking energy: -68.896 Base-Backbone interact. energy: 0.466 local terms energy: -88.818525 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -131.169974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.169974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.169974 (E_RNA) where: Base-Base interactions energy: -46.924 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.981 local terms energy: -83.265147 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: 2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -577.181267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.181267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.181267 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -166.327 Base-Backbone interact. energy: -0.010 local terms energy: -168.202722 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -50.809 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: 2, replica: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -557.129034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.129034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.129034 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -156.322 Base-Backbone interact. energy: -0.206 local terms energy: -157.203826 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -552.606763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.606763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.606763 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.048 local terms energy: -159.455534 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -50.097 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: 162 Temperature: 1.050000 Total energy: -548.635290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.635290 (E_RNA) where: Base-Base interactions energy: -396.938 where: short stacking energy: -154.070 Base-Backbone interact. energy: -0.005 local terms energy: -151.692016 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -531.218547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.218547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.218547 (E_RNA) where: Base-Base interactions energy: -385.980 where: short stacking energy: -153.786 Base-Backbone interact. energy: -0.001 local terms energy: -145.237465 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -46.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -470.085963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.085963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085963 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -128.350 Base-Backbone interact. energy: 1.895 local terms energy: -140.481110 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -500.886209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.886209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.886209 (E_RNA) where: Base-Base interactions energy: -358.678 where: short stacking energy: -136.283 Base-Backbone interact. energy: -0.005 local terms energy: -142.203028 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -308.789909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.789909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.789909 (E_RNA) where: Base-Base interactions energy: -202.060 where: short stacking energy: -87.638 Base-Backbone interact. energy: -0.511 local terms energy: -106.219391 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -21.399 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: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -245.403605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.403605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.403605 (E_RNA) where: Base-Base interactions energy: -149.161 where: short stacking energy: -71.181 Base-Backbone interact. energy: -0.274 local terms energy: -98.553239 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -10.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.584 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -135.251043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.251043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.251043 (E_RNA) where: Base-Base interactions energy: -46.309 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.455 local terms energy: -88.487325 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -571.014741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.014741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.014741 (E_RNA) where: Base-Base interactions energy: -400.408 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.240 local terms energy: -170.366824 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -50.474 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: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -554.803275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803275 (E_RNA) where: Base-Base interactions energy: -396.036 where: short stacking energy: -159.660 Base-Backbone interact. energy: -0.004 local terms energy: -160.342283 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -552.720130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.720130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720130 (E_RNA) where: Base-Base interactions energy: -394.882 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.003 local terms energy: -157.835203 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -546.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.253263 (E_RNA) where: Base-Base interactions energy: -387.609 where: short stacking energy: -158.332 Base-Backbone interact. energy: -0.240 local terms energy: -158.404146 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.179 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -51.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -528.986539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.986539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.986539 (E_RNA) where: Base-Base interactions energy: -382.693 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.004 local terms energy: -146.288967 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -31.448 flat angles P-C4'-P energy: -22.868 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -503.298093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.298093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.298093 (E_RNA) where: Base-Base interactions energy: -367.709 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.012 local terms energy: -135.576832 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -42.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -470.126594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.126594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.126594 (E_RNA) where: Base-Base interactions energy: -335.399 where: short stacking energy: -123.320 Base-Backbone interact. energy: -1.196 local terms energy: -133.531351 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -31.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -309.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.184730 (E_RNA) where: Base-Base interactions energy: -185.188 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.904 local terms energy: -123.092563 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -274.521249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.521249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.521249 (E_RNA) where: Base-Base interactions energy: -171.810 where: short stacking energy: -76.880 Base-Backbone interact. energy: -1.721 local terms energy: -100.989686 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -16.329 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: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -181.589864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.589864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.589864 (E_RNA) where: Base-Base interactions energy: -100.311 where: short stacking energy: -52.516 Base-Backbone interact. energy: -0.346 local terms energy: -80.933308 where: bonds (distance) C4'-P energy: -17.748 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: 5.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -566.409012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.409012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.409012 (E_RNA) where: Base-Base interactions energy: -402.116 where: short stacking energy: -157.656 Base-Backbone interact. energy: -0.062 local terms energy: -164.298601 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -47.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -554.125327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.125327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.125327 (E_RNA) where: Base-Base interactions energy: -398.307 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.042 local terms energy: -155.776605 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -46.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -556.759706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.759706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.759706 (E_RNA) where: Base-Base interactions energy: -396.395 where: short stacking energy: -153.607 Base-Backbone interact. energy: -0.001 local terms energy: -160.363116 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -48.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -546.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940036 (E_RNA) where: Base-Base interactions energy: -386.450 where: short stacking energy: -151.005 Base-Backbone interact. energy: -0.001 local terms energy: -160.489134 where: bonds (distance) C4'-P energy: -28.269 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -549.702576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.702576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.702576 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -151.369 Base-Backbone interact. energy: 0.200 local terms energy: -155.675863 where: bonds (distance) C4'-P energy: -29.512 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -30.712 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -496.180712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.180712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.180712 (E_RNA) where: Base-Base interactions energy: -366.937 where: short stacking energy: -141.419 Base-Backbone interact. energy: -0.077 local terms energy: -129.167382 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -464.465991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.465991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.465991 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -135.255 Base-Backbone interact. energy: 0.623 local terms energy: -127.308697 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -299.881698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.881698 (E_RNA) where: Base-Base interactions energy: -182.809 where: short stacking energy: -75.410 Base-Backbone interact. energy: -0.644 local terms energy: -116.428574 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -257.073092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.073092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.073092 (E_RNA) where: Base-Base interactions energy: -169.479 where: short stacking energy: -64.128 Base-Backbone interact. energy: -0.294 local terms energy: -87.300178 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -247.235127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.235127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.235127 (E_RNA) where: Base-Base interactions energy: -143.685 where: short stacking energy: -62.198 Base-Backbone interact. energy: 0.044 local terms energy: -103.594564 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -570.823266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.823266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.823266 (E_RNA) where: Base-Base interactions energy: -407.490 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.026 local terms energy: -164.231608 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -555.339617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.339617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.339617 (E_RNA) where: Base-Base interactions energy: -395.545 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.004 local terms energy: -159.790051 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -48.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -547.423312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.423312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.423312 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -148.641 Base-Backbone interact. energy: 3.515 local terms energy: -163.911166 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -537.504497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.504497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.504497 (E_RNA) where: Base-Base interactions energy: -389.166 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.087 local terms energy: -148.753209 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -533.593430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.593430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.593430 (E_RNA) where: Base-Base interactions energy: -389.528 where: short stacking energy: -151.748 Base-Backbone interact. energy: -0.228 local terms energy: -143.836967 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -44.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -500.950218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.950218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.950218 (E_RNA) where: Base-Base interactions energy: -367.453 where: short stacking energy: -138.241 Base-Backbone interact. energy: -0.007 local terms energy: -133.490961 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -463.162086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.162086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.162086 (E_RNA) where: Base-Base interactions energy: -329.201 where: short stacking energy: -123.142 Base-Backbone interact. energy: -0.006 local terms energy: -134.185711 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -22.369 tors. eta vs tors. theta energy: -30.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -257.802943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.802943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.802943 (E_RNA) where: Base-Base interactions energy: -171.736 where: short stacking energy: -76.531 Base-Backbone interact. energy: 0.889 local terms energy: -86.956619 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -5.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -285.355845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.355845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.355845 (E_RNA) where: Base-Base interactions energy: -196.075 where: short stacking energy: -75.598 Base-Backbone interact. energy: 1.552 local terms energy: -90.833291 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -3.235 tors. eta vs tors. theta energy: -11.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -259.447733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.447733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.447733 (E_RNA) where: Base-Base interactions energy: -153.159 where: short stacking energy: -72.407 Base-Backbone interact. energy: 0.423 local terms energy: -106.712271 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -571.123226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123226 (E_RNA) where: Base-Base interactions energy: -405.417 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.007 local terms energy: -165.699243 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -548.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859505 (E_RNA) where: Base-Base interactions energy: -389.662 where: short stacking energy: -154.077 Base-Backbone interact. energy: -0.213 local terms energy: -160.182345 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -542.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.849116 (E_RNA) where: Base-Base interactions energy: -392.980 where: short stacking energy: -155.813 Base-Backbone interact. energy: -0.122 local terms energy: -149.950603 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -46.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -557.536625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.536625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.536625 (E_RNA) where: Base-Base interactions energy: -394.514 where: short stacking energy: -158.196 Base-Backbone interact. energy: -0.002 local terms energy: -163.020749 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -24.891 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -513.393434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.393434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.393434 (E_RNA) where: Base-Base interactions energy: -374.922 where: short stacking energy: -144.434 Base-Backbone interact. energy: -0.072 local terms energy: -138.399406 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -541.981883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.981883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.981883 (E_RNA) where: Base-Base interactions energy: -388.350 where: short stacking energy: -157.512 Base-Backbone interact. energy: -0.002 local terms energy: -153.629578 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.917 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: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -456.875559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.875559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.875559 (E_RNA) where: Base-Base interactions energy: -337.440 where: short stacking energy: -128.523 Base-Backbone interact. energy: 0.067 local terms energy: -119.502559 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -30.976 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: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -254.695066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.695066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.695066 (E_RNA) where: Base-Base interactions energy: -147.377 where: short stacking energy: -67.337 Base-Backbone interact. energy: -0.812 local terms energy: -106.505874 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -15.191 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: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -224.182140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.182140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.182140 (E_RNA) where: Base-Base interactions energy: -129.114 where: short stacking energy: -49.089 Base-Backbone interact. energy: -0.451 local terms energy: -94.617161 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -0.690 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -302.317166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.317166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.317166 (E_RNA) where: Base-Base interactions energy: -198.795 where: short stacking energy: -87.284 Base-Backbone interact. energy: 0.077 local terms energy: -103.599508 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -573.003176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.003176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.003176 (E_RNA) where: Base-Base interactions energy: -410.045 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.008 local terms energy: -162.949660 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.161 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: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -563.208147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.208147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.208147 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.539241 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -27.774 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -557.943240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.943240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.943240 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -156.062 Base-Backbone interact. energy: -0.015 local terms energy: -160.699224 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -545.534853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.534853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.534853 (E_RNA) where: Base-Base interactions energy: -389.688 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.001 local terms energy: -155.868848 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -537.271978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.271978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271978 (E_RNA) where: Base-Base interactions energy: -379.580 where: short stacking energy: -151.517 Base-Backbone interact. energy: -0.003 local terms energy: -157.967316 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -524.870847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.870847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.870847 (E_RNA) where: Base-Base interactions energy: -377.793 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.021 local terms energy: -147.862828 where: bonds (distance) C4'-P energy: -26.573 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -455.128138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128138 (E_RNA) where: Base-Base interactions energy: -327.904 where: short stacking energy: -126.362 Base-Backbone interact. energy: 0.106 local terms energy: -127.330815 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -32.330 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: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -236.056161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.056161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.056161 (E_RNA) where: Base-Base interactions energy: -142.429 where: short stacking energy: -63.110 Base-Backbone interact. energy: -0.093 local terms energy: -93.534276 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -239.729831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.729831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.729831 (E_RNA) where: Base-Base interactions energy: -139.252 where: short stacking energy: -58.968 Base-Backbone interact. energy: -0.428 local terms energy: -100.049706 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -6.464 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: 167 Temperature: 1.350000 Total energy: -298.486278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.486278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486278 (E_RNA) where: Base-Base interactions energy: -192.843 where: short stacking energy: -80.155 Base-Backbone interact. energy: -0.199 local terms energy: -105.443841 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -580.351705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.351705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.351705 (E_RNA) where: Base-Base interactions energy: -409.359 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.131 local terms energy: -170.861490 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -52.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -562.391766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.391766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.391766 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -156.141 Base-Backbone interact. energy: -0.042 local terms energy: -167.964051 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -560.717241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.717241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.717241 (E_RNA) where: Base-Base interactions energy: -400.375 where: short stacking energy: -157.451 Base-Backbone interact. energy: -0.617 local terms energy: -159.724987 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -47.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -549.271538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.271538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.271538 (E_RNA) where: Base-Base interactions energy: -392.662 where: short stacking energy: -154.915 Base-Backbone interact. energy: -0.300 local terms energy: -156.881433 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -524.225336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.225336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.225336 (E_RNA) where: Base-Base interactions energy: -378.787 where: short stacking energy: -149.428 Base-Backbone interact. energy: -0.061 local terms energy: -145.377166 where: bonds (distance) C4'-P energy: -24.372 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -516.592464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.592464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.592464 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -142.055 Base-Backbone interact. energy: -0.002 local terms energy: -147.608070 where: bonds (distance) C4'-P energy: -25.846 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -43.162 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: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -462.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.464245 (E_RNA) where: Base-Base interactions energy: -339.322 where: short stacking energy: -133.490 Base-Backbone interact. energy: 0.958 local terms energy: -124.526975 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -262.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.036462 (E_RNA) where: Base-Base interactions energy: -164.067 where: short stacking energy: -68.447 Base-Backbone interact. energy: -0.490 local terms energy: -97.479932 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -254.962621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.962621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.962621 (E_RNA) where: Base-Base interactions energy: -164.498 where: short stacking energy: -62.302 Base-Backbone interact. energy: 1.552 local terms energy: -92.016917 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -6.555 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: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -220.855875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.855875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.855875 (E_RNA) where: Base-Base interactions energy: -135.139 where: short stacking energy: -48.583 Base-Backbone interact. energy: -4.368 local terms energy: -83.067349 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -568.442534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.442534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.442534 (E_RNA) where: Base-Base interactions energy: -407.543 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.001 local terms energy: -160.898534 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -563.447471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.447471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.447471 (E_RNA) where: Base-Base interactions energy: -401.681 where: short stacking energy: -158.338 Base-Backbone interact. energy: -0.004 local terms energy: -161.763081 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -26.239 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: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -551.631280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.631280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.631280 (E_RNA) where: Base-Base interactions energy: -396.758 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.445 local terms energy: -155.037134 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -51.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -535.297896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.297896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.297896 (E_RNA) where: Base-Base interactions energy: -388.366 where: short stacking energy: -144.034 Base-Backbone interact. energy: -0.152 local terms energy: -146.779895 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -537.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.497470 (E_RNA) where: Base-Base interactions energy: -383.696 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.557 local terms energy: -154.554411 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -526.245124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.245124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.245124 (E_RNA) where: Base-Base interactions energy: -377.069 where: short stacking energy: -147.876 Base-Backbone interact. energy: -0.006 local terms energy: -149.170778 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -456.131647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.131647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.131647 (E_RNA) where: Base-Base interactions energy: -329.095 where: short stacking energy: -122.250 Base-Backbone interact. energy: 0.289 local terms energy: -127.471661 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -35.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -248.531037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.531037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.531037 (E_RNA) where: Base-Base interactions energy: -149.251 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.285 local terms energy: -98.994671 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -14.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -247.724558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.724558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.724558 (E_RNA) where: Base-Base interactions energy: -164.653 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.369 local terms energy: -82.702308 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -202.455308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.455308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.455308 (E_RNA) where: Base-Base interactions energy: -127.146 where: short stacking energy: -63.314 Base-Backbone interact. energy: -0.874 local terms energy: -74.600429 where: bonds (distance) C4'-P energy: -8.266 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -572.442083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.442083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.442083 (E_RNA) where: Base-Base interactions energy: -405.340 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.174 local terms energy: -166.928149 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -52.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -562.717870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.717870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.717870 (E_RNA) where: Base-Base interactions energy: -403.846 where: short stacking energy: -158.995 Base-Backbone interact. energy: -0.001 local terms energy: -158.870939 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -542.825513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.825513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.825513 (E_RNA) where: Base-Base interactions energy: -396.191 where: short stacking energy: -154.102 Base-Backbone interact. energy: -0.017 local terms energy: -147.349931 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -20.534 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -548.887182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.887182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887182 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -155.091 Base-Backbone interact. energy: -0.001 local terms energy: -154.598175 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -25.769 tors. eta vs tors. theta energy: -45.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -545.059221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.059221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.059221 (E_RNA) where: Base-Base interactions energy: -385.046 where: short stacking energy: -148.631 Base-Backbone interact. energy: 0.759 local terms energy: -160.771920 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -509.932534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.932534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.932534 (E_RNA) where: Base-Base interactions energy: -359.115 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.038 local terms energy: -150.780041 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -24.282 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: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -473.128683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.128683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.128683 (E_RNA) where: Base-Base interactions energy: -342.533 where: short stacking energy: -128.727 Base-Backbone interact. energy: -0.257 local terms energy: -130.338962 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -39.431 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: 170 Temperature: 1.250000 Total energy: -251.204991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.204991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.204991 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -70.531 Base-Backbone interact. energy: 3.858 local terms energy: -105.686245 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -15.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -237.199280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.199280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.199280 (E_RNA) where: Base-Base interactions energy: -138.143 where: short stacking energy: -71.474 Base-Backbone interact. energy: -1.354 local terms energy: -97.701775 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -245.436112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.436112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.436112 (E_RNA) where: Base-Base interactions energy: -162.456 where: short stacking energy: -64.293 Base-Backbone interact. energy: -2.077 local terms energy: -80.902985 where: bonds (distance) C4'-P energy: -17.641 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -579.842378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.842378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.842378 (E_RNA) where: Base-Base interactions energy: -412.432 where: short stacking energy: -166.934 Base-Backbone interact. energy: -0.138 local terms energy: -167.272040 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -27.585 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -546.594178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.594178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.594178 (E_RNA) where: Base-Base interactions energy: -386.858 where: short stacking energy: -149.022 Base-Backbone interact. energy: -0.571 local terms energy: -159.164678 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -47.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -565.741894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.741894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.741894 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -160.267 Base-Backbone interact. energy: -0.001 local terms energy: -161.853482 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -539.840564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.840564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.840564 (E_RNA) where: Base-Base interactions energy: -378.507 where: short stacking energy: -145.186 Base-Backbone interact. energy: 0.203 local terms energy: -161.536783 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -48.710 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: 10 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -539.608132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.608132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.608132 (E_RNA) where: Base-Base interactions energy: -388.542 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.082 local terms energy: -151.118287 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -525.904839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904839 (E_RNA) where: Base-Base interactions energy: -376.966 where: short stacking energy: -145.446 Base-Backbone interact. energy: -0.050 local terms energy: -148.888894 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -44.374 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: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -463.464575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.464575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.464575 (E_RNA) where: Base-Base interactions energy: -344.765 where: short stacking energy: -129.565 Base-Backbone interact. energy: -0.158 local terms energy: -118.541131 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -243.550663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.550663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.550663 (E_RNA) where: Base-Base interactions energy: -136.544 where: short stacking energy: -54.068 Base-Backbone interact. energy: 0.164 local terms energy: -109.021839 where: bonds (distance) C4'-P energy: -27.144 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -2.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -227.705609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.705609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.705609 (E_RNA) where: Base-Base interactions energy: -136.485 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.378 local terms energy: -90.843002 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -255.625801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.625801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.625801 (E_RNA) where: Base-Base interactions energy: -158.159 where: short stacking energy: -70.063 Base-Backbone interact. energy: -0.276 local terms energy: -97.190679 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -29.275 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -13.030 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: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -550.438376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.438376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.438376 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.082 local terms energy: -158.057630 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -31.297 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -566.980299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.980299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980299 (E_RNA) where: Base-Base interactions energy: -405.690 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.001 local terms energy: -161.289476 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -51.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -555.317007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.317007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.317007 (E_RNA) where: Base-Base interactions energy: -398.291 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.002 local terms energy: -157.024386 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -33.822 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -50.862 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: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -546.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866982 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -153.883 Base-Backbone interact. energy: -0.579 local terms energy: -157.502088 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -529.733286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.733286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.733286 (E_RNA) where: Base-Base interactions energy: -384.617 where: short stacking energy: -149.875 Base-Backbone interact. energy: -0.662 local terms energy: -144.454698 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -533.117125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117125 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.009 local terms energy: -146.163716 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -414.374692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.374692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.374692 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -99.804 Base-Backbone interact. energy: 1.212 local terms energy: -120.876555 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -250.512572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.512572 (E_RNA) where: Base-Base interactions energy: -145.312 where: short stacking energy: -78.509 Base-Backbone interact. energy: -0.176 local terms energy: -105.024088 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -21.326 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: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -241.794898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.794898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.794898 (E_RNA) where: Base-Base interactions energy: -139.196 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.496 local terms energy: -102.102485 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -15.675 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: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -248.599520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.599520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.599520 (E_RNA) where: Base-Base interactions energy: -150.495 where: short stacking energy: -68.788 Base-Backbone interact. energy: -0.047 local terms energy: -98.057530 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -552.637857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.637857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.637857 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.001 local terms energy: -156.191842 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -47.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -550.463820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.463820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.463820 (E_RNA) where: Base-Base interactions energy: -399.683 where: short stacking energy: -156.281 Base-Backbone interact. energy: -0.157 local terms energy: -150.623560 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -559.050499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.050499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.050499 (E_RNA) where: Base-Base interactions energy: -399.877 where: short stacking energy: -157.576 Base-Backbone interact. energy: -0.000 local terms energy: -159.173417 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -46.821 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: 1 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -544.522595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.522595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.522595 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -157.887 Base-Backbone interact. energy: -0.293 local terms energy: -146.391877 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -48.600 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: 7 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -521.891475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.891475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.891475 (E_RNA) where: Base-Base interactions energy: -380.774 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.002 local terms energy: -141.115570 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -44.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -537.245644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.245644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.245644 (E_RNA) where: Base-Base interactions energy: -384.142 where: short stacking energy: -147.781 Base-Backbone interact. energy: 0.861 local terms energy: -154.211499 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -430.888849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.888849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.888849 (E_RNA) where: Base-Base interactions energy: -324.739 where: short stacking energy: -123.008 Base-Backbone interact. energy: 1.550 local terms energy: -107.700264 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -29.875 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -304.100114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.100114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.100114 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -89.572 Base-Backbone interact. energy: -0.185 local terms energy: -117.536488 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -17.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -257.911776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.911776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.911776 (E_RNA) where: Base-Base interactions energy: -157.113 where: short stacking energy: -70.667 Base-Backbone interact. energy: -0.414 local terms energy: -100.384959 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -228.808810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.808810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.808810 (E_RNA) where: Base-Base interactions energy: -130.358 where: short stacking energy: -58.218 Base-Backbone interact. energy: 1.084 local terms energy: -99.534526 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.580 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: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -564.674435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.674435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674435 (E_RNA) where: Base-Base interactions energy: -402.196 where: short stacking energy: -159.564 Base-Backbone interact. energy: -0.025 local terms energy: -162.452957 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -34.861 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -566.025219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.025219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.025219 (E_RNA) where: Base-Base interactions energy: -411.652 where: short stacking energy: -161.247 Base-Backbone interact. energy: 0.289 local terms energy: -154.662434 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -548.689249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.689249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.689249 (E_RNA) where: Base-Base interactions energy: -398.266 where: short stacking energy: -157.752 Base-Backbone interact. energy: -0.005 local terms energy: -150.418592 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.280 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: 174 Temperature: 1.050000 Total energy: -555.153272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.153272 (E_RNA) where: Base-Base interactions energy: -396.631 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.001 local terms energy: -158.520545 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -537.542578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.542578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.542578 (E_RNA) where: Base-Base interactions energy: -387.599 where: short stacking energy: -156.054 Base-Backbone interact. energy: -0.019 local terms energy: -150.913978 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -46.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -533.879548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.879548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.879548 (E_RNA) where: Base-Base interactions energy: -384.138 where: short stacking energy: -147.915 Base-Backbone interact. energy: -0.014 local terms energy: -149.727408 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -446.364264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364264 (E_RNA) where: Base-Base interactions energy: -324.092 where: short stacking energy: -120.362 Base-Backbone interact. energy: -1.960 local terms energy: -121.055847 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -270.996034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.996034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.996034 (E_RNA) where: Base-Base interactions energy: -184.626 where: short stacking energy: -81.373 Base-Backbone interact. energy: -0.247 local terms energy: -87.354159 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -276.849134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.849134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.849134 (E_RNA) where: Base-Base interactions energy: -182.184 where: short stacking energy: -68.923 Base-Backbone interact. energy: -0.849 local terms energy: -93.816603 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -215.406153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.406153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.406153 (E_RNA) where: Base-Base interactions energy: -112.734 where: short stacking energy: -55.814 Base-Backbone interact. energy: -0.282 local terms energy: -103.170317 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -571.547639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.547639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.547639 (E_RNA) where: Base-Base interactions energy: -406.004 where: short stacking energy: -167.823 Base-Backbone interact. energy: -0.041 local terms energy: -165.502483 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -26.651 flat angles C4'-P-C4' energy: -32.120 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -50.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -556.812464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812464 (E_RNA) where: Base-Base interactions energy: -397.785 where: short stacking energy: -156.859 Base-Backbone interact. energy: -0.005 local terms energy: -159.021829 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -556.098299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.098299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098299 (E_RNA) where: Base-Base interactions energy: -398.275 where: short stacking energy: -154.423 Base-Backbone interact. energy: 0.578 local terms energy: -158.401994 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -539.876902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.876902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.876902 (E_RNA) where: Base-Base interactions energy: -384.490 where: short stacking energy: -142.707 Base-Backbone interact. energy: -0.137 local terms energy: -155.900203 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -45.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -536.365653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.365653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.365653 (E_RNA) where: Base-Base interactions energy: -389.295 where: short stacking energy: -147.001 Base-Backbone interact. energy: -0.004 local terms energy: -147.067084 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -45.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -525.818930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818930 (E_RNA) where: Base-Base interactions energy: -378.715 where: short stacking energy: -148.161 Base-Backbone interact. energy: -0.232 local terms energy: -146.871728 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -442.981699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.981699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.981699 (E_RNA) where: Base-Base interactions energy: -314.701 where: short stacking energy: -113.632 Base-Backbone interact. energy: -0.366 local terms energy: -127.927245 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -23.266 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -293.446535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.446535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.446535 (E_RNA) where: Base-Base interactions energy: -183.479 where: short stacking energy: -76.492 Base-Backbone interact. energy: -0.932 local terms energy: -109.322278 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -19.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -274.842690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.842690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.842690 (E_RNA) where: Base-Base interactions energy: -165.169 where: short stacking energy: -81.266 Base-Backbone interact. energy: -0.037 local terms energy: -109.637067 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -20.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -228.660229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.660229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.660229 (E_RNA) where: Base-Base interactions energy: -141.145 where: short stacking energy: -68.120 Base-Backbone interact. energy: 1.866 local terms energy: -89.381050 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -12.956 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -18.351 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: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -572.627828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.627828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.627828 (E_RNA) where: Base-Base interactions energy: -409.916 where: short stacking energy: -167.949 Base-Backbone interact. energy: -0.024 local terms energy: -162.687294 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -30.665 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -562.027196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.027196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.027196 (E_RNA) where: Base-Base interactions energy: -400.601 where: short stacking energy: -156.604 Base-Backbone interact. energy: -0.011 local terms energy: -161.906331 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -51.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -555.006300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006300 (E_RNA) where: Base-Base interactions energy: -387.428 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.007 local terms energy: -167.571324 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -27.285 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -546.184366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.184366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.184366 (E_RNA) where: Base-Base interactions energy: -391.769 where: short stacking energy: -153.694 Base-Backbone interact. energy: -0.258 local terms energy: -155.426315 where: bonds (distance) C4'-P energy: -30.155 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -46.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -537.515501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.515501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515501 (E_RNA) where: Base-Base interactions energy: -381.024 where: short stacking energy: -157.152 Base-Backbone interact. energy: -0.006 local terms energy: -156.485832 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -48.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -519.148851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148851 (E_RNA) where: Base-Base interactions energy: -375.498 where: short stacking energy: -139.046 Base-Backbone interact. energy: -0.005 local terms energy: -143.646129 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -432.844089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.844089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.844089 (E_RNA) where: Base-Base interactions energy: -313.070 where: short stacking energy: -113.288 Base-Backbone interact. energy: 1.627 local terms energy: -121.401115 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -28.824 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -326.737074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.737074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.737074 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -83.872 Base-Backbone interact. energy: 0.677 local terms energy: -105.834558 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -21.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -273.945654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.945654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.945654 (E_RNA) where: Base-Base interactions energy: -173.759 where: short stacking energy: -73.890 Base-Backbone interact. energy: -0.800 local terms energy: -99.385930 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -242.161019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.161019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.161019 (E_RNA) where: Base-Base interactions energy: -142.847 where: short stacking energy: -62.038 Base-Backbone interact. energy: -0.783 local terms energy: -98.530415 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -15.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -570.017095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.017095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017095 (E_RNA) where: Base-Base interactions energy: -406.741 where: short stacking energy: -163.434 Base-Backbone interact. energy: -0.004 local terms energy: -163.272580 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -33.498 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.534 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: 177 Temperature: 0.950000 Total energy: -563.336093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.336093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.336093 (E_RNA) where: Base-Base interactions energy: -403.919 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.002 local terms energy: -159.414547 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -551.234931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.234931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.234931 (E_RNA) where: Base-Base interactions energy: -390.900 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.010 local terms energy: -160.324255 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.833 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: 177 Temperature: 1.050000 Total energy: -545.592177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.592177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.592177 (E_RNA) where: Base-Base interactions energy: -383.578 where: short stacking energy: -152.117 Base-Backbone interact. energy: -0.001 local terms energy: -162.013078 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -21.430 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -531.269363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.269363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.269363 (E_RNA) where: Base-Base interactions energy: -384.988 where: short stacking energy: -149.892 Base-Backbone interact. energy: -0.218 local terms energy: -146.063317 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -47.459 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -522.812533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.812533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.812533 (E_RNA) where: Base-Base interactions energy: -382.447 where: short stacking energy: -143.902 Base-Backbone interact. energy: -0.315 local terms energy: -141.735959 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -46.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -445.288738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.288738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.288738 (E_RNA) where: Base-Base interactions energy: -308.607 where: short stacking energy: -111.625 Base-Backbone interact. energy: -1.753 local terms energy: -134.928575 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -33.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -312.413586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.413586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.413586 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -90.836 Base-Backbone interact. energy: -0.630 local terms energy: -106.390522 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -289.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755382 (E_RNA) where: Base-Base interactions energy: -178.548 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.596 local terms energy: -110.611584 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -18.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -221.936338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.936338 (E_RNA) where: Base-Base interactions energy: -137.466 where: short stacking energy: -58.644 Base-Backbone interact. energy: 4.666 local terms energy: -89.136328 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -18.977 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: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -567.728186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.728186 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.002 local terms energy: -167.374930 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -51.064 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: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -564.847026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.847026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.847026 (E_RNA) where: Base-Base interactions energy: -409.387 where: short stacking energy: -161.951 Base-Backbone interact. energy: -0.041 local terms energy: -155.418618 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.650 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -558.326438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.326438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.326438 (E_RNA) where: Base-Base interactions energy: -395.867 where: short stacking energy: -154.760 Base-Backbone interact. energy: 1.102 local terms energy: -163.561286 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -50.217 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: 178 Temperature: 1.050000 Total energy: -539.381218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.381218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.381218 (E_RNA) where: Base-Base interactions energy: -388.227 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.065 local terms energy: -151.243601 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -49.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -541.507520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.507520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.507520 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -157.076 Base-Backbone interact. energy: -0.217 local terms energy: -153.690321 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -46.857 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: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -531.060843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.060843 (E_RNA) where: Base-Base interactions energy: -374.281 where: short stacking energy: -147.538 Base-Backbone interact. energy: -0.007 local terms energy: -156.773529 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -43.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -433.419093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.419093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.419093 (E_RNA) where: Base-Base interactions energy: -317.385 where: short stacking energy: -118.799 Base-Backbone interact. energy: -1.087 local terms energy: -114.946972 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -342.753190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.753190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.753190 (E_RNA) where: Base-Base interactions energy: -224.851 where: short stacking energy: -101.397 Base-Backbone interact. energy: 1.726 local terms energy: -119.628127 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -33.252 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: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -282.410840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.410840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.410840 (E_RNA) where: Base-Base interactions energy: -167.071 where: short stacking energy: -63.190 Base-Backbone interact. energy: -0.090 local terms energy: -115.249947 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -10.988 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: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -226.852538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.852538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.852538 (E_RNA) where: Base-Base interactions energy: -153.105 where: short stacking energy: -72.973 Base-Backbone interact. energy: 3.743 local terms energy: -77.491343 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -6.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -568.440169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.440169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.440169 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.754 local terms energy: -160.495288 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -49.202 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: 179 Temperature: 0.950000 Total energy: -557.357021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.357021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.357021 (E_RNA) where: Base-Base interactions energy: -393.913 where: short stacking energy: -155.146 Base-Backbone interact. energy: -0.250 local terms energy: -163.607915 where: bonds (distance) C4'-P energy: -30.088 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -27.872 tors. eta vs tors. theta energy: -45.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -563.622682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.622682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.622682 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -152.992 Base-Backbone interact. energy: -0.093 local terms energy: -163.090350 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -48.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -545.940513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.940513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.940513 (E_RNA) where: Base-Base interactions energy: -395.038 where: short stacking energy: -155.058 Base-Backbone interact. energy: -0.175 local terms energy: -150.727705 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -533.821439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.821439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.821439 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -150.756 Base-Backbone interact. energy: -0.051 local terms energy: -152.889389 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -48.305 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -520.413593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.413593 (E_RNA) where: Base-Base interactions energy: -376.148 where: short stacking energy: -142.104 Base-Backbone interact. energy: -0.290 local terms energy: -143.975052 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -21.385 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: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -459.233155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.233155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.233155 (E_RNA) where: Base-Base interactions energy: -339.891 where: short stacking energy: -130.202 Base-Backbone interact. energy: -0.183 local terms energy: -119.418578 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -33.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -339.666397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.666397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666397 (E_RNA) where: Base-Base interactions energy: -231.887 where: short stacking energy: -94.901 Base-Backbone interact. energy: 0.191 local terms energy: -107.970848 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -22.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -242.218839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.218839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.218839 (E_RNA) where: Base-Base interactions energy: -143.148 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.083 local terms energy: -98.988104 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -15.324 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: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -235.906122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.906122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.906122 (E_RNA) where: Base-Base interactions energy: -133.198 where: short stacking energy: -56.286 Base-Backbone interact. energy: -0.259 local terms energy: -102.449458 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -570.884594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.884594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.884594 (E_RNA) where: Base-Base interactions energy: -408.226 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.045 local terms energy: -163.585494 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -26.302 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -544.991837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991837 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -158.591 Base-Backbone interact. energy: -0.001 local terms energy: -143.065359 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -560.064401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.064401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.064401 (E_RNA) where: Base-Base interactions energy: -397.408 where: short stacking energy: -158.300 Base-Backbone interact. energy: -0.293 local terms energy: -162.425181 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -545.824942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.824942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.824942 (E_RNA) where: Base-Base interactions energy: -393.671 where: short stacking energy: -156.315 Base-Backbone interact. energy: -0.001 local terms energy: -152.152644 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -536.476465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.476465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.476465 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.089 local terms energy: -149.495212 where: bonds (distance) C4'-P energy: -32.751 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -531.591983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.591983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591983 (E_RNA) where: Base-Base interactions energy: -384.457 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.412 local terms energy: -147.072299 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -45.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -449.708457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.708457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.708457 (E_RNA) where: Base-Base interactions energy: -317.486 where: short stacking energy: -120.110 Base-Backbone interact. energy: -1.451 local terms energy: -130.771547 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -32.466 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -375.854443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.854443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.854443 (E_RNA) where: Base-Base interactions energy: -258.577 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.133 local terms energy: -119.105760 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -34.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -256.821003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.821003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.821003 (E_RNA) where: Base-Base interactions energy: -161.028 where: short stacking energy: -70.800 Base-Backbone interact. energy: -0.579 local terms energy: -95.213523 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -254.769660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.769660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.769660 (E_RNA) where: Base-Base interactions energy: -163.509 where: short stacking energy: -66.447 Base-Backbone interact. energy: -0.621 local terms energy: -90.639660 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -11.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -568.689355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.689355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.689355 (E_RNA) where: Base-Base interactions energy: -407.076 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.031 local terms energy: -162.169370 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -559.567759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.567759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.567759 (E_RNA) where: Base-Base interactions energy: -402.222 where: short stacking energy: -159.001 Base-Backbone interact. energy: 0.673 local terms energy: -158.018256 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -543.457773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.457773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.457773 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -149.994 Base-Backbone interact. energy: -0.001 local terms energy: -160.016191 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -34.430 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -545.750396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.750396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.750396 (E_RNA) where: Base-Base interactions energy: -389.110 where: short stacking energy: -153.005 Base-Backbone interact. energy: -0.025 local terms energy: -156.615056 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -543.913217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.913217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.913217 (E_RNA) where: Base-Base interactions energy: -387.747 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.049 local terms energy: -156.118145 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -522.726327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.726327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.726327 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -146.440 Base-Backbone interact. energy: -0.003 local terms energy: -141.073011 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -439.447320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.447320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.447320 (E_RNA) where: Base-Base interactions energy: -320.013 where: short stacking energy: -125.713 Base-Backbone interact. energy: -0.625 local terms energy: -118.809367 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -377.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.197289 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -112.612 Base-Backbone interact. energy: 2.514 local terms energy: -116.811199 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -295.455033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.455033 (E_RNA) where: Base-Base interactions energy: -211.987 where: short stacking energy: -81.436 Base-Backbone interact. energy: -0.571 local terms energy: -82.897493 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -13.450 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -284.006294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.006294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.006294 (E_RNA) where: Base-Base interactions energy: -182.354 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.291 local terms energy: -101.360660 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -564.880212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.880212 (E_RNA) where: Base-Base interactions energy: -404.731 where: short stacking energy: -163.191 Base-Backbone interact. energy: -0.004 local terms energy: -160.145857 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -554.488078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488078 (E_RNA) where: Base-Base interactions energy: -390.944 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.000 local terms energy: -163.543314 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -26.147 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: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -556.388933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.388933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388933 (E_RNA) where: Base-Base interactions energy: -389.359 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.002 local terms energy: -167.204638 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -548.026414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.026414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026414 (E_RNA) where: Base-Base interactions energy: -386.051 where: short stacking energy: -156.512 Base-Backbone interact. energy: -0.125 local terms energy: -161.850139 where: bonds (distance) C4'-P energy: -28.572 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -532.765477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.765477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.765477 (E_RNA) where: Base-Base interactions energy: -394.262 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.004 local terms energy: -138.499558 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -45.907 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: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -531.362753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.362753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.362753 (E_RNA) where: Base-Base interactions energy: -386.627 where: short stacking energy: -150.721 Base-Backbone interact. energy: -0.043 local terms energy: -144.692584 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -17.648 tors. eta vs tors. theta energy: -51.159 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: 182 Temperature: 1.200000 Total energy: -386.996037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.996037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.996037 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -109.105 Base-Backbone interact. energy: 1.326 local terms energy: -126.026157 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -25.923 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -446.600139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.600139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.600139 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -117.233 Base-Backbone interact. energy: 0.002 local terms energy: -140.633776 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -31.165 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -34.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -313.750727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.750727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.750727 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -84.641 Base-Backbone interact. energy: 0.662 local terms energy: -117.919087 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -25.424 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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -263.291063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.291063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.291063 (E_RNA) where: Base-Base interactions energy: -170.401 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.605 local terms energy: -92.285655 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -11.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -571.102079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.102079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102079 (E_RNA) where: Base-Base interactions energy: -404.708 where: short stacking energy: -163.172 Base-Backbone interact. energy: -0.001 local terms energy: -166.392718 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -51.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -556.681209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.681209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.681209 (E_RNA) where: Base-Base interactions energy: -402.081 where: short stacking energy: -160.744 Base-Backbone interact. energy: -0.032 local terms energy: -154.568057 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -34.198 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -545.629145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.629145 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.004 local terms energy: -155.147983 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -46.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -547.273277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.273277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.273277 (E_RNA) where: Base-Base interactions energy: -398.907 where: short stacking energy: -156.078 Base-Backbone interact. energy: -0.001 local terms energy: -148.365216 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -537.801352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.801352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.801352 (E_RNA) where: Base-Base interactions energy: -390.667 where: short stacking energy: -150.065 Base-Backbone interact. energy: -0.006 local terms energy: -147.128438 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -46.678 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: 7 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -524.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.176942 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.001 local terms energy: -152.128293 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -395.754383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.754383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.754383 (E_RNA) where: Base-Base interactions energy: -264.911 where: short stacking energy: -109.196 Base-Backbone interact. energy: -0.223 local terms energy: -130.620449 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -31.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -425.295078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.295078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.295078 (E_RNA) where: Base-Base interactions energy: -316.175 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.061 local terms energy: -111.028636 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -337.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.371062 (E_RNA) where: Base-Base interactions energy: -231.137 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.232 local terms energy: -106.001827 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -26.961 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -18.454 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: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -226.464871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.464871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.464871 (E_RNA) where: Base-Base interactions energy: -131.268 where: short stacking energy: -54.704 Base-Backbone interact. energy: 2.071 local terms energy: -97.478774 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -21.957 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -11.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -564.701326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.701326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.701326 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -166.631 Base-Backbone interact. energy: -0.002 local terms energy: -155.924110 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -562.422197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.422197 (E_RNA) where: Base-Base interactions energy: -404.356 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.242 local terms energy: -157.824352 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -555.762206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.762206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.762206 (E_RNA) where: Base-Base interactions energy: -396.995 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.004 local terms energy: -158.762648 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -547.685087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.685087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.685087 (E_RNA) where: Base-Base interactions energy: -391.165 where: short stacking energy: -151.788 Base-Backbone interact. energy: -0.125 local terms energy: -156.394675 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -47.893 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: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -540.451782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.451782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.451782 (E_RNA) where: Base-Base interactions energy: -393.465 where: short stacking energy: -157.937 Base-Backbone interact. energy: -0.002 local terms energy: -146.985198 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -519.387132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.387132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.387132 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.006 local terms energy: -142.894166 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -45.673 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: 2 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -456.043491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.043491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.043491 (E_RNA) where: Base-Base interactions energy: -329.679 where: short stacking energy: -129.562 Base-Backbone interact. energy: 0.479 local terms energy: -126.843812 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -28.299 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: 184 Temperature: 1.250000 Total energy: -427.611209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.611209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.611209 (E_RNA) where: Base-Base interactions energy: -301.563 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.163 local terms energy: -125.885454 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -33.848 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: 9 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -413.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.844255 (E_RNA) where: Base-Base interactions energy: -312.356 where: short stacking energy: -109.249 Base-Backbone interact. energy: 5.519 local terms energy: -107.007290 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -28.721 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -249.550261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.550261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.550261 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -76.652 Base-Backbone interact. energy: 0.237 local terms energy: -96.604129 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -12.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -562.026605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.026605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.026605 (E_RNA) where: Base-Base interactions energy: -399.235 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.016 local terms energy: -162.775286 where: bonds (distance) C4'-P energy: -27.900 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -32.405 flat angles P-C4'-P energy: -25.859 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: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -562.854922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.854922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.854922 (E_RNA) where: Base-Base interactions energy: -403.963 where: short stacking energy: -164.125 Base-Backbone interact. energy: -0.004 local terms energy: -158.887295 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -545.393741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.393741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.393741 (E_RNA) where: Base-Base interactions energy: -385.236 where: short stacking energy: -147.832 Base-Backbone interact. energy: -0.476 local terms energy: -159.681086 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -34.338 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -46.741 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -545.833800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833800 (E_RNA) where: Base-Base interactions energy: -384.586 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.245 local terms energy: -161.002346 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.442 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: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -538.343821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.343821 (E_RNA) where: Base-Base interactions energy: -385.292 where: short stacking energy: -156.142 Base-Backbone interact. energy: -0.054 local terms energy: -152.997399 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -50.331 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: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -527.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.768637 (E_RNA) where: Base-Base interactions energy: -379.155 where: short stacking energy: -146.257 Base-Backbone interact. energy: -0.007 local terms energy: -148.606797 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -47.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -436.870066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.870066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.870066 (E_RNA) where: Base-Base interactions energy: -318.032 where: short stacking energy: -126.132 Base-Backbone interact. energy: 1.043 local terms energy: -119.880995 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -464.296472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.296472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.296472 (E_RNA) where: Base-Base interactions energy: -339.061 where: short stacking energy: -131.414 Base-Backbone interact. energy: -0.119 local terms energy: -125.116483 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -379.112227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.112227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.112227 (E_RNA) where: Base-Base interactions energy: -267.650 where: short stacking energy: -101.570 Base-Backbone interact. energy: -0.321 local terms energy: -111.140986 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -27.737 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -26.106 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: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -235.483384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.483384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.483384 (E_RNA) where: Base-Base interactions energy: -147.086 where: short stacking energy: -61.076 Base-Backbone interact. energy: 0.153 local terms energy: -88.549896 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -564.957148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.957148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.957148 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -154.290 Base-Backbone interact. energy: -0.001 local terms energy: -170.908088 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -32.108 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -567.073505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.073505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.073505 (E_RNA) where: Base-Base interactions energy: -408.251 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.002 local terms energy: -160.028194 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -545.833571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.833571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.833571 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -159.394 Base-Backbone interact. energy: -0.009 local terms energy: -145.128004 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -551.092324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.092324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.092324 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.008 local terms energy: -163.215495 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -537.661795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661795 (E_RNA) where: Base-Base interactions energy: -382.937 where: short stacking energy: -148.500 Base-Backbone interact. energy: -0.001 local terms energy: -154.736335 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -46.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -517.624761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624761 (E_RNA) where: Base-Base interactions energy: -369.639 where: short stacking energy: -137.960 Base-Backbone interact. energy: -0.103 local terms energy: -147.882364 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.324 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -44.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -469.501611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.501611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.501611 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -123.569 Base-Backbone interact. energy: -0.137 local terms energy: -141.307148 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -30.398 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -44.143 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -423.612474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.612474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.612474 (E_RNA) where: Base-Base interactions energy: -299.015 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.028 local terms energy: -125.490541 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -29.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -383.208668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.208668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.208668 (E_RNA) where: Base-Base interactions energy: -285.617 where: short stacking energy: -114.020 Base-Backbone interact. energy: -0.944 local terms energy: -96.647916 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -25.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -250.145171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.145171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.145171 (E_RNA) where: Base-Base interactions energy: -147.820 where: short stacking energy: -69.663 Base-Backbone interact. energy: 2.323 local terms energy: -104.648173 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -18.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -563.352722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.352722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.352722 (E_RNA) where: Base-Base interactions energy: -403.123 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.206 local terms energy: -160.023976 where: bonds (distance) C4'-P energy: -25.363 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -540.737559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.737559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.737559 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.158 local terms energy: -154.796762 where: bonds (distance) C4'-P energy: -31.767 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -560.554821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.554821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.554821 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -157.123 Base-Backbone interact. energy: 1.194 local terms energy: -158.947936 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -24.220 tors. eta vs tors. theta energy: -51.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -545.428283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.428283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.428283 (E_RNA) where: Base-Base interactions energy: -389.483 where: short stacking energy: -155.260 Base-Backbone interact. energy: -0.012 local terms energy: -155.933265 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -528.024827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.024827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.024827 (E_RNA) where: Base-Base interactions energy: -388.055 where: short stacking energy: -150.137 Base-Backbone interact. energy: -0.004 local terms energy: -140.644390 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -528.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690339 (E_RNA) where: Base-Base interactions energy: -387.628 where: short stacking energy: -149.648 Base-Backbone interact. energy: -0.005 local terms energy: -141.057194 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -43.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -505.883791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883791 (E_RNA) where: Base-Base interactions energy: -375.505 where: short stacking energy: -145.441 Base-Backbone interact. energy: -0.225 local terms energy: -130.154186 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -416.045074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.045074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.045074 (E_RNA) where: Base-Base interactions energy: -297.800 where: short stacking energy: -106.212 Base-Backbone interact. energy: 0.733 local terms energy: -118.978584 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -23.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -392.961012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.961012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.961012 (E_RNA) where: Base-Base interactions energy: -285.469 where: short stacking energy: -108.184 Base-Backbone interact. energy: -0.449 local terms energy: -107.043073 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -231.192621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.192621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.192621 (E_RNA) where: Base-Base interactions energy: -145.644 where: short stacking energy: -61.717 Base-Backbone interact. energy: 0.317 local terms energy: -85.865595 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -563.478325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.478325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.478325 (E_RNA) where: Base-Base interactions energy: -408.944 where: short stacking energy: -162.040 Base-Backbone interact. energy: -0.042 local terms energy: -154.492005 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.539 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -549.845974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.845974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.845974 (E_RNA) where: Base-Base interactions energy: -388.825 where: short stacking energy: -154.914 Base-Backbone interact. energy: 0.552 local terms energy: -161.572858 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -44.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -554.518775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.518775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.518775 (E_RNA) where: Base-Base interactions energy: -394.859 where: short stacking energy: -159.530 Base-Backbone interact. energy: -0.000 local terms energy: -159.658862 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -51.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -549.256545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.256545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.256545 (E_RNA) where: Base-Base interactions energy: -393.526 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.123 local terms energy: -155.607283 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -25.233 tors. eta vs tors. theta energy: -49.847 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: 7 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -525.570043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.570043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.570043 (E_RNA) where: Base-Base interactions energy: -371.524 where: short stacking energy: -141.328 Base-Backbone interact. energy: -0.596 local terms energy: -153.449809 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.627 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -526.832284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.832284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.832284 (E_RNA) where: Base-Base interactions energy: -379.415 where: short stacking energy: -143.849 Base-Backbone interact. energy: -0.006 local terms energy: -147.411842 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -47.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -530.588822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.588822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.588822 (E_RNA) where: Base-Base interactions energy: -384.727 where: short stacking energy: -147.790 Base-Backbone interact. energy: -0.628 local terms energy: -145.234711 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -21.765 tors. eta vs tors. theta energy: -43.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -400.896268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.896268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.896268 (E_RNA) where: Base-Base interactions energy: -272.286 where: short stacking energy: -109.706 Base-Backbone interact. energy: -0.938 local terms energy: -127.671679 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -402.570379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.570379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.570379 (E_RNA) where: Base-Base interactions energy: -283.715 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.433 local terms energy: -118.422294 where: bonds (distance) C4'-P energy: -29.544 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -24.959 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: 188 Temperature: 1.350000 Total energy: -242.556110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.556110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.556110 (E_RNA) where: Base-Base interactions energy: -152.576 where: short stacking energy: -70.170 Base-Backbone interact. energy: 1.885 local terms energy: -95.041159 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -574.535145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.535145 (E_RNA) where: Base-Base interactions energy: -397.234 where: short stacking energy: -155.573 Base-Backbone interact. energy: -0.003 local terms energy: -177.298110 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -36.652 flat angles P-C4'-P energy: -27.030 tors. eta vs tors. theta energy: -52.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -565.937263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937263 (E_RNA) where: Base-Base interactions energy: -400.439 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.575 local terms energy: -164.923294 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -554.461461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.461461 (E_RNA) where: Base-Base interactions energy: -410.963 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.168 local terms energy: -143.330763 where: bonds (distance) C4'-P energy: -24.398 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -48.111 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -545.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.320027 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.009 local terms energy: -160.796242 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -50.801 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -517.094579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094579 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.010 local terms energy: -143.312238 where: bonds (distance) C4'-P energy: -25.400 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -46.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -527.037481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.037481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.037481 (E_RNA) where: Base-Base interactions energy: -380.795 where: short stacking energy: -148.305 Base-Backbone interact. energy: 0.469 local terms energy: -147.313406 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -519.218460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.218460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.218460 (E_RNA) where: Base-Base interactions energy: -376.129 where: short stacking energy: -148.108 Base-Backbone interact. energy: 0.872 local terms energy: -143.961484 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -44.473 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: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -419.150832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.150832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.150832 (E_RNA) where: Base-Base interactions energy: -306.700 where: short stacking energy: -107.694 Base-Backbone interact. energy: 0.018 local terms energy: -112.469202 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -26.228 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: 9 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -366.110383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.110383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.110383 (E_RNA) where: Base-Base interactions energy: -259.548 where: short stacking energy: -102.308 Base-Backbone interact. energy: 0.770 local terms energy: -107.332458 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -23.349 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: 189 Temperature: 1.350000 Total energy: -240.948135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.948135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948135 (E_RNA) where: Base-Base interactions energy: -148.676 where: short stacking energy: -65.922 Base-Backbone interact. energy: -2.987 local terms energy: -89.456378 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -8.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -548.781635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.781635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.781635 (E_RNA) where: Base-Base interactions energy: -391.762 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.001 local terms energy: -157.018346 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -46.368 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: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -564.637893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.637893 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.002 local terms energy: -157.155806 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -540.297586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.297586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.297586 (E_RNA) where: Base-Base interactions energy: -392.137 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.004 local terms energy: -148.156382 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -542.847892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.847892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.847892 (E_RNA) where: Base-Base interactions energy: -386.987 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.616 local terms energy: -155.245090 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -46.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -545.531986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.531986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.531986 (E_RNA) where: Base-Base interactions energy: -388.482 where: short stacking energy: -156.305 Base-Backbone interact. energy: -0.008 local terms energy: -157.041751 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -529.266264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.266264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.266264 (E_RNA) where: Base-Base interactions energy: -383.864 where: short stacking energy: -146.171 Base-Backbone interact. energy: 0.436 local terms energy: -145.838626 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -31.783 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -45.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -519.705096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.705096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.705096 (E_RNA) where: Base-Base interactions energy: -379.094 where: short stacking energy: -145.632 Base-Backbone interact. energy: 1.045 local terms energy: -142.090158 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -47.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -440.365381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.365381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.365381 (E_RNA) where: Base-Base interactions energy: -318.093 where: short stacking energy: -118.360 Base-Backbone interact. energy: 0.277 local terms energy: -122.548859 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -28.270 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -363.332471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.332471 (E_RNA) where: Base-Base interactions energy: -248.280 where: short stacking energy: -103.602 Base-Backbone interact. energy: -1.205 local terms energy: -114.118807 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -19.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -232.320197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.320197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.320197 (E_RNA) where: Base-Base interactions energy: -135.016 where: short stacking energy: -64.206 Base-Backbone interact. energy: -0.241 local terms energy: -97.064085 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -11.601 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: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -564.567276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.567276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.567276 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -164.686 Base-Backbone interact. energy: -0.006 local terms energy: -159.565265 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -555.345575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345575 (E_RNA) where: Base-Base interactions energy: -404.130 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.007 local terms energy: -151.208772 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -28.096 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -548.110381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.110381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.110381 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.281 local terms energy: -153.103479 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -46.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -544.964414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.964414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.964414 (E_RNA) where: Base-Base interactions energy: -397.415 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.389 local terms energy: -147.159844 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -540.389181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.389181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.389181 (E_RNA) where: Base-Base interactions energy: -384.512 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.000 local terms energy: -155.877177 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -51.394 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -521.540448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.540448 (E_RNA) where: Base-Base interactions energy: -379.075 where: short stacking energy: -145.771 Base-Backbone interact. energy: -0.009 local terms energy: -142.456807 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -46.274 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -513.444533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.444533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.444533 (E_RNA) where: Base-Base interactions energy: -363.179 where: short stacking energy: -142.251 Base-Backbone interact. energy: -0.249 local terms energy: -150.017240 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -44.627 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: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -372.170267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.170267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170267 (E_RNA) where: Base-Base interactions energy: -253.512 where: short stacking energy: -110.401 Base-Backbone interact. energy: -0.069 local terms energy: -119.899086 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -417.092685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.092685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.092685 (E_RNA) where: Base-Base interactions energy: -293.004 where: short stacking energy: -122.096 Base-Backbone interact. energy: -1.243 local terms energy: -122.845840 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -32.521 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: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -263.632428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.632428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.632428 (E_RNA) where: Base-Base interactions energy: -159.509 where: short stacking energy: -69.699 Base-Backbone interact. energy: -1.533 local terms energy: -102.649849 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -575.208005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.208005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.208005 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -161.173 Base-Backbone interact. energy: -0.001 local terms energy: -168.817191 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -35.651 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -51.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -557.195125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.195125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.195125 (E_RNA) where: Base-Base interactions energy: -397.033 where: short stacking energy: -151.816 Base-Backbone interact. energy: -0.290 local terms energy: -159.871872 where: bonds (distance) C4'-P energy: -30.046 bonds (distance) P-C4' energy: -33.239 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -549.022004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022004 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -152.004 Base-Backbone interact. energy: -0.198 local terms energy: -159.832597 where: bonds (distance) C4'-P energy: -32.419 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -45.638 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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -552.352075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.352075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.352075 (E_RNA) where: Base-Base interactions energy: -390.191 where: short stacking energy: -158.250 Base-Backbone interact. energy: -0.050 local terms energy: -162.198106 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -547.402976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.402976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402976 (E_RNA) where: Base-Base interactions energy: -387.892 where: short stacking energy: -154.533 Base-Backbone interact. energy: 0.639 local terms energy: -160.149324 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -48.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -526.982213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.982213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.982213 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.159 local terms energy: -148.964849 where: bonds (distance) C4'-P energy: -29.158 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -26.623 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -44.142 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: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -522.679433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.679433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.679433 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -145.901 Base-Backbone interact. energy: -0.053 local terms energy: -153.093295 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -44.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -427.090480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.090480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.090480 (E_RNA) where: Base-Base interactions energy: -306.565 where: short stacking energy: -109.355 Base-Backbone interact. energy: 2.799 local terms energy: -123.324818 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -362.827557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.827557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.827557 (E_RNA) where: Base-Base interactions energy: -265.904 where: short stacking energy: -93.955 Base-Backbone interact. energy: 0.764 local terms energy: -97.877924 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -9.377 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: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -244.914419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.914419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.914419 (E_RNA) where: Base-Base interactions energy: -157.074 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.284 local terms energy: -87.556880 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -13.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -566.969262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.969262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969262 (E_RNA) where: Base-Base interactions energy: -402.911 where: short stacking energy: -157.404 Base-Backbone interact. energy: -0.002 local terms energy: -164.055922 where: bonds (distance) C4'-P energy: -30.267 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -569.414715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.414715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.414715 (E_RNA) where: Base-Base interactions energy: -409.982 where: short stacking energy: -163.731 Base-Backbone interact. energy: -0.290 local terms energy: -159.142514 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -51.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -558.068563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.068563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.068563 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.007 local terms energy: -165.237745 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -555.898274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.898274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898274 (E_RNA) where: Base-Base interactions energy: -396.227 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.771 local terms energy: -158.900601 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -26.608 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -546.479874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.479874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.479874 (E_RNA) where: Base-Base interactions energy: -396.313 where: short stacking energy: -150.109 Base-Backbone interact. energy: -0.043 local terms energy: -150.123644 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -50.202 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: 6, replica: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -534.502523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.502523 (E_RNA) where: Base-Base interactions energy: -391.544 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.577 local terms energy: -142.382147 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -30.539 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -47.728 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: 7, replica: 3 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -522.389592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.389592 (E_RNA) where: Base-Base interactions energy: -372.230 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.487 local terms energy: -149.671792 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -47.449 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: 193 Temperature: 1.250000 Total energy: -381.031418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.031418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.031418 (E_RNA) where: Base-Base interactions energy: -272.249 where: short stacking energy: -110.040 Base-Backbone interact. energy: 7.584 local terms energy: -116.366394 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -18.124 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -403.169258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.169258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.169258 (E_RNA) where: Base-Base interactions energy: -299.837 where: short stacking energy: -114.824 Base-Backbone interact. energy: -0.399 local terms energy: -104.429204 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -250.774343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.774343 (E_RNA) where: Base-Base interactions energy: -146.225 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.163 local terms energy: -104.387039 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -16.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -559.621253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.621253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.621253 (E_RNA) where: Base-Base interactions energy: -399.758 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.002 local terms energy: -159.861575 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -46.688 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: 5 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -563.132272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.132272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.132272 (E_RNA) where: Base-Base interactions energy: -395.116 where: short stacking energy: -158.223 Base-Backbone interact. energy: -0.002 local terms energy: -168.014466 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -539.126069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.126069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.126069 (E_RNA) where: Base-Base interactions energy: -382.758 where: short stacking energy: -150.664 Base-Backbone interact. energy: -0.168 local terms energy: -156.199984 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.471 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -546.033328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.033328 (E_RNA) where: Base-Base interactions energy: -391.477 where: short stacking energy: -154.254 Base-Backbone interact. energy: 0.178 local terms energy: -154.733780 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -48.355 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -530.447730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.447730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.447730 (E_RNA) where: Base-Base interactions energy: -379.250 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.063 local terms energy: -151.135295 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -46.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -536.306609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.306609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.306609 (E_RNA) where: Base-Base interactions energy: -388.171 where: short stacking energy: -150.481 Base-Backbone interact. energy: -0.041 local terms energy: -148.225374 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -535.773871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.773871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.773871 (E_RNA) where: Base-Base interactions energy: -381.211 where: short stacking energy: -152.765 Base-Backbone interact. energy: 0.047 local terms energy: -154.610266 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -33.421 flat angles P-C4'-P energy: -22.468 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: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -404.655746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655746 (E_RNA) where: Base-Base interactions energy: -287.349 where: short stacking energy: -110.196 Base-Backbone interact. energy: 1.332 local terms energy: -118.638034 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -423.787756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.787756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.787756 (E_RNA) where: Base-Base interactions energy: -311.114 where: short stacking energy: -116.873 Base-Backbone interact. energy: 3.077 local terms energy: -115.750546 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.910 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -230.630016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.630016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.630016 (E_RNA) where: Base-Base interactions energy: -136.956 where: short stacking energy: -56.090 Base-Backbone interact. energy: -0.215 local terms energy: -93.459202 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -570.346671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.346671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.346671 (E_RNA) where: Base-Base interactions energy: -404.910 where: short stacking energy: -166.649 Base-Backbone interact. energy: -0.122 local terms energy: -165.980057 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -28.514 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -549.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.062295 (E_RNA) where: Base-Base interactions energy: -391.034 where: short stacking energy: -152.505 Base-Backbone interact. energy: -0.024 local terms energy: -158.004474 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -45.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -545.685124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.685124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.685124 (E_RNA) where: Base-Base interactions energy: -393.534 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.117 local terms energy: -152.034030 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -26.268 tors. eta vs tors. theta energy: -46.079 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: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -543.691352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.691352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.691352 (E_RNA) where: Base-Base interactions energy: -388.193 where: short stacking energy: -150.519 Base-Backbone interact. energy: -0.010 local terms energy: -157.234180 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -537.873453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.873453 (E_RNA) where: Base-Base interactions energy: -382.870 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.001 local terms energy: -155.384549 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -531.711420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.711420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.711420 (E_RNA) where: Base-Base interactions energy: -382.136 where: short stacking energy: -143.260 Base-Backbone interact. energy: -0.327 local terms energy: -149.247953 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -521.421647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.421647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.421647 (E_RNA) where: Base-Base interactions energy: -377.779 where: short stacking energy: -146.873 Base-Backbone interact. energy: -0.577 local terms energy: -143.065769 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -423.909592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.909592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.909592 (E_RNA) where: Base-Base interactions energy: -309.175 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.233 local terms energy: -114.500883 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -386.020123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.020123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.020123 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -102.177 Base-Backbone interact. energy: -0.028 local terms energy: -115.230803 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -32.061 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -20.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -214.648168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.648168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.648168 (E_RNA) where: Base-Base interactions energy: -126.085 where: short stacking energy: -55.665 Base-Backbone interact. energy: 3.795 local terms energy: -92.358076 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -6.341 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -570.185016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.185016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.185016 (E_RNA) where: Base-Base interactions energy: -402.350 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.122 local terms energy: -167.712379 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.596 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: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -558.677094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.677094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.677094 (E_RNA) where: Base-Base interactions energy: -401.659 where: short stacking energy: -158.992 Base-Backbone interact. energy: -0.004 local terms energy: -157.014212 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -50.294 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -551.242581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242581 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -157.327 Base-Backbone interact. energy: -0.025 local terms energy: -161.000963 where: bonds (distance) C4'-P energy: -25.635 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -540.437799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.437799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.437799 (E_RNA) where: Base-Base interactions energy: -393.359 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.042 local terms energy: -148.163742 where: bonds (distance) C4'-P energy: -21.782 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.880 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: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -550.598066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.598066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.598066 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.010 local terms energy: -155.030672 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -49.520 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -527.572693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.572693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.572693 (E_RNA) where: Base-Base interactions energy: -379.519 where: short stacking energy: -151.958 Base-Backbone interact. energy: -0.159 local terms energy: -147.894345 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -529.133854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.133854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.133854 (E_RNA) where: Base-Base interactions energy: -386.747 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.001 local terms energy: -145.183274 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -428.645548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.645548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.645548 (E_RNA) where: Base-Base interactions energy: -304.374 where: short stacking energy: -115.196 Base-Backbone interact. energy: -1.467 local terms energy: -122.805321 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -33.474 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: 196 Temperature: 1.300000 Total energy: -240.771484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.771484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.771484 (E_RNA) where: Base-Base interactions energy: -155.693 where: short stacking energy: -78.993 Base-Backbone interact. energy: 0.115 local terms energy: -85.194146 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -12.653 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: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -311.904110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.904110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.904110 (E_RNA) where: Base-Base interactions energy: -202.048 where: short stacking energy: -81.211 Base-Backbone interact. energy: -0.534 local terms energy: -109.322577 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -18.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -571.267482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.267482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267482 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.002 local terms energy: -163.878570 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.472 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -559.710045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.710045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.710045 (E_RNA) where: Base-Base interactions energy: -399.908 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.054 local terms energy: -159.747793 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -551.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985423 (E_RNA) where: Base-Base interactions energy: -391.883 where: short stacking energy: -150.627 Base-Backbone interact. energy: -0.001 local terms energy: -160.101441 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -50.366 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: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -542.637071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.637071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.637071 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.002 local terms energy: -153.555528 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -535.440959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.440959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.440959 (E_RNA) where: Base-Base interactions energy: -388.456 where: short stacking energy: -152.610 Base-Backbone interact. energy: -0.007 local terms energy: -146.977337 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -46.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -525.576274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.576274 (E_RNA) where: Base-Base interactions energy: -386.703 where: short stacking energy: -157.103 Base-Backbone interact. energy: -0.588 local terms energy: -138.285363 where: bonds (distance) C4'-P energy: -26.962 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -520.983963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.983963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983963 (E_RNA) where: Base-Base interactions energy: -374.550 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.177 local terms energy: -146.256775 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -27.749 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -433.459692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.459692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.459692 (E_RNA) where: Base-Base interactions energy: -298.884 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.145 local terms energy: -134.430134 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -30.275 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -28.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -257.531610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.531610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.531610 (E_RNA) where: Base-Base interactions energy: -153.897 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.254 local terms energy: -103.381140 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -325.180635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.180635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.180635 (E_RNA) where: Base-Base interactions energy: -222.059 where: short stacking energy: -83.393 Base-Backbone interact. energy: 1.297 local terms energy: -104.418839 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -22.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -561.994940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.994940 (E_RNA) where: Base-Base interactions energy: -397.120 where: short stacking energy: -158.980 Base-Backbone interact. energy: -0.002 local terms energy: -164.872279 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -26.327 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -571.597936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.597936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597936 (E_RNA) where: Base-Base interactions energy: -414.983 where: short stacking energy: -163.599 Base-Backbone interact. energy: -0.005 local terms energy: -156.610100 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -51.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -534.257397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.257397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.257397 (E_RNA) where: Base-Base interactions energy: -395.439 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.045 local terms energy: -138.773475 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -546.318921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.318921 (E_RNA) where: Base-Base interactions energy: -386.826 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.002 local terms energy: -159.490618 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.612 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -538.585016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.585016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.585016 (E_RNA) where: Base-Base interactions energy: -388.450 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.597 local terms energy: -149.537492 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -47.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -531.933165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.933165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.933165 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.014 local terms energy: -143.247602 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -44.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -517.162904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.162904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.162904 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -146.363 Base-Backbone interact. energy: -0.045 local terms energy: -147.173287 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -45.147 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: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -433.363540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.363540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.363540 (E_RNA) where: Base-Base interactions energy: -305.284 where: short stacking energy: -119.002 Base-Backbone interact. energy: -0.526 local terms energy: -127.552765 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -16.704 tors. eta vs tors. theta energy: -31.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -317.513105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.513105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.513105 (E_RNA) where: Base-Base interactions energy: -203.527 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.119 local terms energy: -113.867094 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -233.039186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.039186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039186 (E_RNA) where: Base-Base interactions energy: -126.143 where: short stacking energy: -56.422 Base-Backbone interact. energy: 0.048 local terms energy: -106.944019 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -14.017 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: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -564.064410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.064410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.064410 (E_RNA) where: Base-Base interactions energy: -403.291 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.401 local terms energy: -160.372341 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -23.101 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -559.187560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.187560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187560 (E_RNA) where: Base-Base interactions energy: -405.311 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.007 local terms energy: -153.870052 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -47.227 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -558.313795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.313795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.313795 (E_RNA) where: Base-Base interactions energy: -407.044 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.003 local terms energy: -151.266691 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -46.933 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -547.416164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.416164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.416164 (E_RNA) where: Base-Base interactions energy: -391.469 where: short stacking energy: -150.004 Base-Backbone interact. energy: -0.001 local terms energy: -155.946920 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -46.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -544.599548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.599548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.599548 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -156.240 Base-Backbone interact. energy: -0.007 local terms energy: -146.830326 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -528.849121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.849121 (E_RNA) where: Base-Base interactions energy: -377.907 where: short stacking energy: -146.535 Base-Backbone interact. energy: -0.007 local terms energy: -154.076693 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -520.249655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.249655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.249655 (E_RNA) where: Base-Base interactions energy: -379.686 where: short stacking energy: -148.564 Base-Backbone interact. energy: -0.018 local terms energy: -140.546127 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -43.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -402.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.989138 (E_RNA) where: Base-Base interactions energy: -281.620 where: short stacking energy: -107.956 Base-Backbone interact. energy: -1.238 local terms energy: -120.131513 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -345.091874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.091874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.091874 (E_RNA) where: Base-Base interactions energy: -235.735 where: short stacking energy: -100.318 Base-Backbone interact. energy: -0.824 local terms energy: -108.532933 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -267.511686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511686 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -78.047 Base-Backbone interact. energy: 0.047 local terms energy: -98.840316 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -27.376 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -16.936 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: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -568.461344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461344 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -161.639 Base-Backbone interact. energy: -0.082 local terms energy: -159.662102 where: bonds (distance) C4'-P energy: -31.890 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -48.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -565.071112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.071112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.071112 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.157 local terms energy: -163.425290 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -528.987248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.987248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.987248 (E_RNA) where: Base-Base interactions energy: -378.334 where: short stacking energy: -148.487 Base-Backbone interact. energy: -0.002 local terms energy: -150.651864 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -43.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -546.772405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.772405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.772405 (E_RNA) where: Base-Base interactions energy: -391.702 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.154 local terms energy: -154.916556 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -35.841 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -45.165 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -532.094937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.094937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.094937 (E_RNA) where: Base-Base interactions energy: -388.392 where: short stacking energy: -148.117 Base-Backbone interact. energy: -0.003 local terms energy: -145.222884 where: bonds (distance) C4'-P energy: -20.390 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -526.792872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.792872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.792872 (E_RNA) where: Base-Base interactions energy: -376.138 where: short stacking energy: -146.529 Base-Backbone interact. energy: -0.003 local terms energy: -150.652196 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -44.915 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: 200 Temperature: 1.200000 Total energy: -525.697646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697646 (E_RNA) where: Base-Base interactions energy: -375.552 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.004 local terms energy: -150.141860 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -45.767 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: 9 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -418.078820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.078820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.078820 (E_RNA) where: Base-Base interactions energy: -287.715 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.203 local terms energy: -131.309797 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -350.177113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.177113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.177113 (E_RNA) where: Base-Base interactions energy: -242.437 where: short stacking energy: -99.749 Base-Backbone interact. energy: -0.781 local terms energy: -106.959888 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -238.130485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.130485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.130485 (E_RNA) where: Base-Base interactions energy: -145.672 where: short stacking energy: -75.126 Base-Backbone interact. energy: 0.537 local terms energy: -92.995957 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -16.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -567.783169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.783169 (E_RNA) where: Base-Base interactions energy: -405.198 where: short stacking energy: -161.632 Base-Backbone interact. energy: 0.205 local terms energy: -162.789697 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -48.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -565.927287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.927287 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -164.740 Base-Backbone interact. energy: -0.240 local terms energy: -157.778730 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -47.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -530.352571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.352571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.352571 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -142.452 Base-Backbone interact. energy: -0.021 local terms energy: -156.620929 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -41.659 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: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -537.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.217598 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.089 local terms energy: -157.133724 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -535.816563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.816563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.816563 (E_RNA) where: Base-Base interactions energy: -380.418 where: short stacking energy: -143.515 Base-Backbone interact. energy: -0.001 local terms energy: -155.397112 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -529.030945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.030945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.030945 (E_RNA) where: Base-Base interactions energy: -376.574 where: short stacking energy: -146.607 Base-Backbone interact. energy: -0.998 local terms energy: -151.458933 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -526.138126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.138126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.138126 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.324 local terms energy: -147.703990 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -47.544 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: 8, replica: 9 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -426.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.822167 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.966 local terms energy: -119.136376 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -30.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -319.889061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.889061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.889061 (E_RNA) where: Base-Base interactions energy: -208.720 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.165 local terms energy: -111.004030 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -21.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -257.364890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.364890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.364890 (E_RNA) where: Base-Base interactions energy: -156.903 where: short stacking energy: -62.290 Base-Backbone interact. energy: 0.417 local terms energy: -100.878370 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: -10.043 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: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -568.331878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.331878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.331878 (E_RNA) where: Base-Base interactions energy: -405.321 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.594 local terms energy: -162.746764 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -560.623756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.623756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.623756 (E_RNA) where: Base-Base interactions energy: -406.532 where: short stacking energy: -163.905 Base-Backbone interact. energy: -0.832 local terms energy: -153.259643 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -50.673 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: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -550.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.512307 (E_RNA) where: Base-Base interactions energy: -397.908 where: short stacking energy: -155.473 Base-Backbone interact. energy: -0.001 local terms energy: -152.877854 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -529.251532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.251532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.251532 (E_RNA) where: Base-Base interactions energy: -384.392 where: short stacking energy: -139.426 Base-Backbone interact. energy: -0.181 local terms energy: -144.678170 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -546.132563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.132563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.132563 (E_RNA) where: Base-Base interactions energy: -392.892 where: short stacking energy: -155.980 Base-Backbone interact. energy: -0.005 local terms energy: -153.415198 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -517.477134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477134 (E_RNA) where: Base-Base interactions energy: -373.887 where: short stacking energy: -148.038 Base-Backbone interact. energy: -0.338 local terms energy: -143.252246 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -521.782762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.782762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782762 (E_RNA) where: Base-Base interactions energy: -384.822 where: short stacking energy: -152.191 Base-Backbone interact. energy: -0.141 local terms energy: -136.820439 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -46.453 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -418.123615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.123615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.123615 (E_RNA) where: Base-Base interactions energy: -310.577 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.113 local terms energy: -107.433326 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.431 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: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -312.337831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.337831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.337831 (E_RNA) where: Base-Base interactions energy: -189.379 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.295 local terms energy: -122.663259 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -24.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -226.122281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.122281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.122281 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.100 local terms energy: -88.714982 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -564.714393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.714393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.714393 (E_RNA) where: Base-Base interactions energy: -406.545 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.075 local terms energy: -158.266785 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -51.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -560.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.938254 (E_RNA) where: Base-Base interactions energy: -398.177 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.001 local terms energy: -162.759494 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -47.481 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -547.969201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.969201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.969201 (E_RNA) where: Base-Base interactions energy: -394.901 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.023 local terms energy: -153.044626 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -541.943069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.943069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.943069 (E_RNA) where: Base-Base interactions energy: -396.598 where: short stacking energy: -161.725 Base-Backbone interact. energy: -0.001 local terms energy: -147.904279 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -541.179734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.179734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.179734 (E_RNA) where: Base-Base interactions energy: -388.160 where: short stacking energy: -156.531 Base-Backbone interact. energy: -0.102 local terms energy: -152.917170 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -45.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -527.216188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.216188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.216188 (E_RNA) where: Base-Base interactions energy: -379.863 where: short stacking energy: -147.743 Base-Backbone interact. energy: -0.201 local terms energy: -147.152107 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -23.862 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: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -531.039569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.039569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.039569 (E_RNA) where: Base-Base interactions energy: -381.196 where: short stacking energy: -149.370 Base-Backbone interact. energy: -0.245 local terms energy: -149.598565 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -446.279567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.279567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.279567 (E_RNA) where: Base-Base interactions energy: -320.704 where: short stacking energy: -131.858 Base-Backbone interact. energy: 0.227 local terms energy: -125.803067 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -282.835793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.835793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.835793 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.172 local terms energy: -107.691324 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -231.047373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.047373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.047373 (E_RNA) where: Base-Base interactions energy: -128.688 where: short stacking energy: -55.054 Base-Backbone interact. energy: -0.414 local terms energy: -101.944584 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -3.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -562.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.982298 (E_RNA) where: Base-Base interactions energy: -403.514 where: short stacking energy: -161.457 Base-Backbone interact. energy: -0.001 local terms energy: -159.557041 where: bonds (distance) C4'-P energy: -30.856 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -540.004043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.004043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.004043 (E_RNA) where: Base-Base interactions energy: -395.255 where: short stacking energy: -154.733 Base-Backbone interact. energy: -0.011 local terms energy: -144.737595 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -552.478830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.478830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.478830 (E_RNA) where: Base-Base interactions energy: -400.937 where: short stacking energy: -159.027 Base-Backbone interact. energy: -0.001 local terms energy: -151.540498 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.285 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: 4, replica: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -546.408354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.408354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.408354 (E_RNA) where: Base-Base interactions energy: -394.809 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.158 local terms energy: -151.440655 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.629 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -532.351162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.351162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.351162 (E_RNA) where: Base-Base interactions energy: -388.584 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.030 local terms energy: -143.736855 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -43.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -529.026518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.026518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.026518 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -146.037 Base-Backbone interact. energy: -0.004 local terms energy: -147.528693 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -22.319 tors. eta vs tors. theta energy: -42.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -524.597159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.597159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.597159 (E_RNA) where: Base-Base interactions energy: -370.853 where: short stacking energy: -139.413 Base-Backbone interact. energy: -0.314 local terms energy: -153.430270 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -425.819333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.819333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.819333 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -117.367 Base-Backbone interact. energy: -0.585 local terms energy: -126.274633 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -28.183 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -260.123102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123102 (E_RNA) where: Base-Base interactions energy: -170.339 where: short stacking energy: -71.928 Base-Backbone interact. energy: -0.498 local terms energy: -89.286269 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -11.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -227.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.609844 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -53.010 Base-Backbone interact. energy: 0.514 local terms energy: -93.016830 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -559.199768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.199768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.199768 (E_RNA) where: Base-Base interactions energy: -401.379 where: short stacking energy: -159.448 Base-Backbone interact. energy: -0.000 local terms energy: -157.820570 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -551.111002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.111002 (E_RNA) where: Base-Base interactions energy: -390.437 where: short stacking energy: -147.051 Base-Backbone interact. energy: -0.038 local terms energy: -160.635181 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -46.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -537.792756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.792756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.792756 (E_RNA) where: Base-Base interactions energy: -386.866 where: short stacking energy: -151.492 Base-Backbone interact. energy: -0.284 local terms energy: -150.642569 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -32.612 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -45.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -544.624916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.624916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.624916 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -152.211 Base-Backbone interact. energy: -0.011 local terms energy: -156.876812 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -33.244 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -532.556012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.556012 (E_RNA) where: Base-Base interactions energy: -387.240 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.032 local terms energy: -145.284185 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -533.868935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.868935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.868935 (E_RNA) where: Base-Base interactions energy: -383.795 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.079 local terms energy: -150.329062 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -48.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -518.122371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.122371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.122371 (E_RNA) where: Base-Base interactions energy: -372.813 where: short stacking energy: -149.581 Base-Backbone interact. energy: -0.006 local terms energy: -145.303167 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -45.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -426.031523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.031523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.031523 (E_RNA) where: Base-Base interactions energy: -298.509 where: short stacking energy: -111.859 Base-Backbone interact. energy: 0.847 local terms energy: -128.369358 where: bonds (distance) C4'-P energy: -27.978 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -33.281 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: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -212.908503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.908503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.908503 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -61.599 Base-Backbone interact. energy: 1.989 local terms energy: -97.247291 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -6.989 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -215.213535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.213535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.213535 (E_RNA) where: Base-Base interactions energy: -128.305 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.364 local terms energy: -86.544426 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -5.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -564.480638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480638 (E_RNA) where: Base-Base interactions energy: -400.581 where: short stacking energy: -162.728 Base-Backbone interact. energy: -0.002 local terms energy: -163.897170 where: bonds (distance) C4'-P energy: -32.882 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -29.821 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -559.364764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.364764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.364764 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -159.326 Base-Backbone interact. energy: -0.004 local terms energy: -156.419668 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -535.057177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.057177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.057177 (E_RNA) where: Base-Base interactions energy: -388.625 where: short stacking energy: -149.896 Base-Backbone interact. energy: -0.010 local terms energy: -146.422178 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -41.916 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: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -537.936539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.936539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.936539 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.012 local terms energy: -148.343207 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -48.902 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: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -526.479308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.479308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.479308 (E_RNA) where: Base-Base interactions energy: -384.881 where: short stacking energy: -147.526 Base-Backbone interact. energy: -0.001 local terms energy: -141.596949 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -44.713 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: 206 Temperature: 1.150000 Total energy: -534.091438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.091438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.091438 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -151.717 Base-Backbone interact. energy: -0.043 local terms energy: -135.226817 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -43.022 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -522.241868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.241868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.241868 (E_RNA) where: Base-Base interactions energy: -377.219 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.003 local terms energy: -145.020525 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -43.971 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: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -438.420504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.420504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.420504 (E_RNA) where: Base-Base interactions energy: -316.078 where: short stacking energy: -123.999 Base-Backbone interact. energy: 0.636 local terms energy: -122.978284 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -29.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -235.617271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.617271 (E_RNA) where: Base-Base interactions energy: -138.890 where: short stacking energy: -62.580 Base-Backbone interact. energy: -0.941 local terms energy: -95.786222 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -214.052805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.052805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.052805 (E_RNA) where: Base-Base interactions energy: -123.265 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.522 local terms energy: -90.266542 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -571.348586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.348586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.348586 (E_RNA) where: Base-Base interactions energy: -407.229 where: short stacking energy: -159.828 Base-Backbone interact. energy: -0.007 local terms energy: -164.112663 where: bonds (distance) C4'-P energy: -31.541 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -51.334 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: 1 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -562.811924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.811924 (E_RNA) where: Base-Base interactions energy: -398.205 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.001 local terms energy: -164.605475 where: bonds (distance) C4'-P energy: -30.545 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -539.069536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.069536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.069536 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -154.007 Base-Backbone interact. energy: -0.006 local terms energy: -154.156578 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -537.526919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.526919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.526919 (E_RNA) where: Base-Base interactions energy: -385.989 where: short stacking energy: -153.779 Base-Backbone interact. energy: -0.002 local terms energy: -151.535806 where: bonds (distance) C4'-P energy: -30.121 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -542.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.363747 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.022 local terms energy: -149.158437 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -47.364 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: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -530.251173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.251173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.251173 (E_RNA) where: Base-Base interactions energy: -382.424 where: short stacking energy: -154.932 Base-Backbone interact. energy: -0.237 local terms energy: -147.591148 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -476.636392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.636392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.636392 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -129.612 Base-Backbone interact. energy: -0.310 local terms energy: -126.337702 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -446.345935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.345935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.345935 (E_RNA) where: Base-Base interactions energy: -323.521 where: short stacking energy: -122.222 Base-Backbone interact. energy: 0.280 local terms energy: -123.105760 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -239.293338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.293338 (E_RNA) where: Base-Base interactions energy: -140.809 where: short stacking energy: -64.339 Base-Backbone interact. energy: -0.631 local terms energy: -97.853421 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -11.299 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -215.484005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.484005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.484005 (E_RNA) where: Base-Base interactions energy: -116.819 where: short stacking energy: -56.359 Base-Backbone interact. energy: -0.113 local terms energy: -98.551417 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -8.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -563.081728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.081728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.081728 (E_RNA) where: Base-Base interactions energy: -396.562 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.000 local terms energy: -167.478959 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -566.785374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.785374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.785374 (E_RNA) where: Base-Base interactions energy: -410.033 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.011 local terms energy: -157.288383 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -52.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -535.233582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.233582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.233582 (E_RNA) where: Base-Base interactions energy: -387.917 where: short stacking energy: -154.311 Base-Backbone interact. energy: -0.003 local terms energy: -147.313050 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -45.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -548.225287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.225287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.225287 (E_RNA) where: Base-Base interactions energy: -393.761 where: short stacking energy: -155.615 Base-Backbone interact. energy: -0.002 local terms energy: -154.461847 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -538.540756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.540756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.540756 (E_RNA) where: Base-Base interactions energy: -383.362 where: short stacking energy: -150.370 Base-Backbone interact. energy: -0.002 local terms energy: -155.177031 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -530.347614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.347614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.347614 (E_RNA) where: Base-Base interactions energy: -387.797 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.290 local terms energy: -142.260379 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -420.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.741158 (E_RNA) where: Base-Base interactions energy: -304.737 where: short stacking energy: -121.971 Base-Backbone interact. energy: 1.585 local terms energy: -117.593246 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -454.178307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.178307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.178307 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -123.999 Base-Backbone interact. energy: -0.008 local terms energy: -126.690418 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -234.731182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.731182 (E_RNA) where: Base-Base interactions energy: -139.287 where: short stacking energy: -53.731 Base-Backbone interact. energy: -1.047 local terms energy: -94.396814 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -28.087 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -7.597 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -219.142875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.142875 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -58.156 Base-Backbone interact. energy: -0.551 local terms energy: -96.450079 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -13.799 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -565.684030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.684030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.684030 (E_RNA) where: Base-Base interactions energy: -400.620 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.003 local terms energy: -165.060448 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -49.953 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: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -563.228031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.228031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.228031 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.600 local terms energy: -158.883383 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -50.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -536.647910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.647910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.647910 (E_RNA) where: Base-Base interactions energy: -392.734 where: short stacking energy: -155.291 Base-Backbone interact. energy: -0.284 local terms energy: -143.629958 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -46.081 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -541.312716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.312716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312716 (E_RNA) where: Base-Base interactions energy: -387.376 where: short stacking energy: -152.762 Base-Backbone interact. energy: -0.004 local terms energy: -153.932406 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -542.380423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.380423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.380423 (E_RNA) where: Base-Base interactions energy: -393.960 where: short stacking energy: -156.953 Base-Backbone interact. energy: 1.449 local terms energy: -149.924319 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -521.359018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.359018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.359018 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -151.996 Base-Backbone interact. energy: -0.042 local terms energy: -136.449884 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -46.528 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: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -453.522492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.522492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.522492 (E_RNA) where: Base-Base interactions energy: -333.789 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.495 local terms energy: -119.238216 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -447.246992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.246992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.246992 (E_RNA) where: Base-Base interactions energy: -319.481 where: short stacking energy: -127.764 Base-Backbone interact. energy: -0.928 local terms energy: -127.487758 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -21.677 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: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -217.108873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.108873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.108873 (E_RNA) where: Base-Base interactions energy: -130.646 where: short stacking energy: -44.949 Base-Backbone interact. energy: -0.931 local terms energy: -85.532021 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -3.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -231.009591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.009591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.009591 (E_RNA) where: Base-Base interactions energy: -140.579 where: short stacking energy: -59.749 Base-Backbone interact. energy: -0.179 local terms energy: -90.252038 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -9.130 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: 5 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -569.242572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.242572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.242572 (E_RNA) where: Base-Base interactions energy: -408.863 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.017 local terms energy: -160.362850 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -32.169 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -50.767 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: 2, replica: 1 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -558.278594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.278594 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.007 local terms energy: -159.873254 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -52.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -543.845814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.845814 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -149.209 Base-Backbone interact. energy: -0.002 local terms energy: -153.578221 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -44.949 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: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -546.017871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.017871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.017871 (E_RNA) where: Base-Base interactions energy: -399.875 where: short stacking energy: -165.360 Base-Backbone interact. energy: -0.018 local terms energy: -146.283366 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -531.559845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.559845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.559845 (E_RNA) where: Base-Base interactions energy: -388.561 where: short stacking energy: -151.950 Base-Backbone interact. energy: 0.059 local terms energy: -143.057565 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -47.474 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -531.169884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.169884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.169884 (E_RNA) where: Base-Base interactions energy: -389.628 where: short stacking energy: -154.484 Base-Backbone interact. energy: -0.580 local terms energy: -140.961838 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.107 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -456.724609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.724609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.724609 (E_RNA) where: Base-Base interactions energy: -328.617 where: short stacking energy: -125.006 Base-Backbone interact. energy: -0.330 local terms energy: -128.335602 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -437.351473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.351473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.351473 (E_RNA) where: Base-Base interactions energy: -320.009 where: short stacking energy: -118.671 Base-Backbone interact. energy: 2.129 local terms energy: -119.471180 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -35.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -213.435776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.435776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.435776 (E_RNA) where: Base-Base interactions energy: -126.639 where: short stacking energy: -62.156 Base-Backbone interact. energy: 2.937 local terms energy: -89.733563 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -209.498805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.498805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.498805 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -64.584 Base-Backbone interact. energy: -1.780 local terms energy: -79.880276 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -563.366456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.366456 (E_RNA) where: Base-Base interactions energy: -403.144 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.042 local terms energy: -160.413922 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -36.512 flat angles P-C4'-P energy: -27.229 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: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -557.607854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.607854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.607854 (E_RNA) where: Base-Base interactions energy: -398.191 where: short stacking energy: -151.762 Base-Backbone interact. energy: -0.580 local terms energy: -159.729743 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -33.182 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -545.212746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.212746 (E_RNA) where: Base-Base interactions energy: -397.850 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.010 local terms energy: -147.352154 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -553.031684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.031684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.031684 (E_RNA) where: Base-Base interactions energy: -391.759 where: short stacking energy: -158.484 Base-Backbone interact. energy: -0.291 local terms energy: -160.981457 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -50.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -524.993495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.993495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.993495 (E_RNA) where: Base-Base interactions energy: -390.757 where: short stacking energy: -153.095 Base-Backbone interact. energy: -0.608 local terms energy: -134.236900 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -512.247433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.247433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.247433 (E_RNA) where: Base-Base interactions energy: -374.265 where: short stacking energy: -149.483 Base-Backbone interact. energy: -0.078 local terms energy: -138.705612 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -21.996 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -459.283073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.283073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.283073 (E_RNA) where: Base-Base interactions energy: -330.967 where: short stacking energy: -118.370 Base-Backbone interact. energy: -0.211 local terms energy: -128.104519 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -37.084 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -414.590178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.590178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.590178 (E_RNA) where: Base-Base interactions energy: -300.734 where: short stacking energy: -113.353 Base-Backbone interact. energy: 1.967 local terms energy: -115.823545 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -219.172810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.172810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.172810 (E_RNA) where: Base-Base interactions energy: -132.167 where: short stacking energy: -55.615 Base-Backbone interact. energy: -0.594 local terms energy: -86.411876 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -4.185 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: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -203.317247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.317247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.317247 (E_RNA) where: Base-Base interactions energy: -114.123 where: short stacking energy: -50.152 Base-Backbone interact. energy: 1.014 local terms energy: -90.207627 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -568.591308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.591308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.591308 (E_RNA) where: Base-Base interactions energy: -404.359 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.422 local terms energy: -169.636549 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -567.776655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.776655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.776655 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -162.717 Base-Backbone interact. energy: -0.257 local terms energy: -167.540096 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -27.378 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -541.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666653 (E_RNA) where: Base-Base interactions energy: -392.235 where: short stacking energy: -154.326 Base-Backbone interact. energy: -0.033 local terms energy: -149.398685 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -543.907031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907031 (E_RNA) where: Base-Base interactions energy: -391.927 where: short stacking energy: -152.695 Base-Backbone interact. energy: -0.006 local terms energy: -151.973828 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -45.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -522.271932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.271932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.271932 (E_RNA) where: Base-Base interactions energy: -376.844 where: short stacking energy: -138.099 Base-Backbone interact. energy: -0.034 local terms energy: -146.659478 where: bonds (distance) C4'-P energy: -26.238 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -530.762888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.762888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762888 (E_RNA) where: Base-Base interactions energy: -379.984 where: short stacking energy: -147.099 Base-Backbone interact. energy: -0.068 local terms energy: -153.070992 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -34.189 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -43.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -450.636252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.636252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.636252 (E_RNA) where: Base-Base interactions energy: -318.407 where: short stacking energy: -133.321 Base-Backbone interact. energy: -0.210 local terms energy: -132.018758 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -413.927359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.927359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.927359 (E_RNA) where: Base-Base interactions energy: -291.295 where: short stacking energy: -108.618 Base-Backbone interact. energy: -0.431 local terms energy: -122.200813 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -139.694403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.694403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.694403 (E_RNA) where: Base-Base interactions energy: -49.987 where: short stacking energy: -46.895 Base-Backbone interact. energy: 0.637 local terms energy: -90.344316 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -2.135 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: 10, replica: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -205.581833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.581833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.581833 (E_RNA) where: Base-Base interactions energy: -108.727 where: short stacking energy: -48.590 Base-Backbone interact. energy: -1.090 local terms energy: -95.764689 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -555.916497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.916497 (E_RNA) where: Base-Base interactions energy: -393.384 where: short stacking energy: -152.184 Base-Backbone interact. energy: -0.166 local terms energy: -163.203575 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -564.079983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.079983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.079983 (E_RNA) where: Base-Base interactions energy: -397.937 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.030 local terms energy: -166.113224 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -33.625 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -541.571873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.571873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.571873 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -155.857 Base-Backbone interact. energy: 0.918 local terms energy: -145.769823 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -540.701167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.701167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.701167 (E_RNA) where: Base-Base interactions energy: -394.141 where: short stacking energy: -156.995 Base-Backbone interact. energy: -0.225 local terms energy: -146.335459 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -524.619102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.619102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.619102 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -156.148 Base-Backbone interact. energy: -0.009 local terms energy: -138.829822 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -22.553 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: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -538.260565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.260565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.260565 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.123 local terms energy: -151.672492 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -24.261 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: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -440.216016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.216016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.216016 (E_RNA) where: Base-Base interactions energy: -308.450 where: short stacking energy: -127.005 Base-Backbone interact. energy: -0.254 local terms energy: -131.511979 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -31.869 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -442.527430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.527430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.527430 (E_RNA) where: Base-Base interactions energy: -324.151 where: short stacking energy: -120.175 Base-Backbone interact. energy: 1.685 local terms energy: -120.061918 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -129.442050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.442050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.442050 (E_RNA) where: Base-Base interactions energy: -48.305 where: short stacking energy: -22.618 Base-Backbone interact. energy: 2.638 local terms energy: -83.775260 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: 6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -228.454910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.454910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.454910 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.362 local terms energy: -92.588159 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -6.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -562.733308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.733308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.733308 (E_RNA) where: Base-Base interactions energy: -401.226 where: short stacking energy: -157.319 Base-Backbone interact. energy: -0.002 local terms energy: -161.505041 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -47.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -560.363164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.363164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363164 (E_RNA) where: Base-Base interactions energy: -400.493 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.036 local terms energy: -161.337759 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -51.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -557.138944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.138944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.138944 (E_RNA) where: Base-Base interactions energy: -400.569 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.250 local terms energy: -156.319556 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -49.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -554.588549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.588549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.588549 (E_RNA) where: Base-Base interactions energy: -394.635 where: short stacking energy: -155.982 Base-Backbone interact. energy: -0.000 local terms energy: -159.953565 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -49.902 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: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -543.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.447373 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -157.215 Base-Backbone interact. energy: -0.001 local terms energy: -146.592745 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -47.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -536.060643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.060643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.060643 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -154.013 Base-Backbone interact. energy: -0.169 local terms energy: -152.400864 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -436.582561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.582561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.582561 (E_RNA) where: Base-Base interactions energy: -304.225 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.085 local terms energy: -132.732607 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -399.555145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.555145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.555145 (E_RNA) where: Base-Base interactions energy: -292.149 where: short stacking energy: -116.040 Base-Backbone interact. energy: 0.816 local terms energy: -108.222000 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -21.775 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -26.147 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: 214 Temperature: 1.300000 Total energy: -220.216629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.216629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.216629 (E_RNA) where: Base-Base interactions energy: -134.698 where: short stacking energy: -51.786 Base-Backbone interact. energy: -1.373 local terms energy: -84.145719 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -8.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -136.837706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.837706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.837706 (E_RNA) where: Base-Base interactions energy: -60.228 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.408 local terms energy: -77.983309 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -4.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -569.445283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.445283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.445283 (E_RNA) where: Base-Base interactions energy: -402.424 where: short stacking energy: -157.350 Base-Backbone interact. energy: -0.001 local terms energy: -167.020246 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -554.729232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.729232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729232 (E_RNA) where: Base-Base interactions energy: -392.976 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.003 local terms energy: -161.750351 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -48.673 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: 1 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -544.995584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.995584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.995584 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -158.698 Base-Backbone interact. energy: -0.007 local terms energy: -148.755762 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -47.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -532.689993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.689993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.689993 (E_RNA) where: Base-Base interactions energy: -386.007 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.000 local terms energy: -146.682939 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -45.453 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -524.309187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.309187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309187 (E_RNA) where: Base-Base interactions energy: -378.322 where: short stacking energy: -142.652 Base-Backbone interact. energy: -0.412 local terms energy: -145.574575 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -531.541625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.541625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.541625 (E_RNA) where: Base-Base interactions energy: -379.782 where: short stacking energy: -149.029 Base-Backbone interact. energy: -0.025 local terms energy: -151.733985 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -427.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.749969 (E_RNA) where: Base-Base interactions energy: -299.168 where: short stacking energy: -126.029 Base-Backbone interact. energy: -0.229 local terms energy: -128.352312 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -37.610 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: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -416.752886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.752886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.752886 (E_RNA) where: Base-Base interactions energy: -300.049 where: short stacking energy: -100.688 Base-Backbone interact. energy: -0.848 local terms energy: -115.855763 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -246.873032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.873032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.873032 (E_RNA) where: Base-Base interactions energy: -149.690 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.171 local terms energy: -97.012360 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -114.532355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.532355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.532355 (E_RNA) where: Base-Base interactions energy: -43.220 where: short stacking energy: -23.244 Base-Backbone interact. energy: -0.812 local terms energy: -70.499876 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: 11.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -566.972223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.972223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972223 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -156.869 Base-Backbone interact. energy: -0.239 local terms energy: -161.590306 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -558.543062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.543062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.543062 (E_RNA) where: Base-Base interactions energy: -401.917 where: short stacking energy: -159.810 Base-Backbone interact. energy: -0.276 local terms energy: -156.350338 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -554.810138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.810138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.810138 (E_RNA) where: Base-Base interactions energy: -403.249 where: short stacking energy: -157.855 Base-Backbone interact. energy: -0.017 local terms energy: -151.543914 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -50.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -535.277604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.277604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.277604 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -147.047 Base-Backbone interact. energy: -0.004 local terms energy: -160.212514 where: bonds (distance) C4'-P energy: -31.919 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -529.809299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809299 (E_RNA) where: Base-Base interactions energy: -385.024 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.146 local terms energy: -144.638967 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -44.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -528.370786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.370786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.370786 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -152.194 Base-Backbone interact. energy: -0.426 local terms energy: -138.837279 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -15.526 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: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -433.481652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.481652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.481652 (E_RNA) where: Base-Base interactions energy: -314.653 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.442 local terms energy: -118.386089 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -430.460074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.460074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.460074 (E_RNA) where: Base-Base interactions energy: -305.610 where: short stacking energy: -121.037 Base-Backbone interact. energy: 1.235 local terms energy: -126.086021 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -27.329 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: 216 Temperature: 1.300000 Total energy: -262.651802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.651802 (E_RNA) where: Base-Base interactions energy: -163.760 where: short stacking energy: -70.909 Base-Backbone interact. energy: -0.410 local terms energy: -98.481991 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -18.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -124.584944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.584944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.584944 (E_RNA) where: Base-Base interactions energy: -48.781 where: short stacking energy: -33.991 Base-Backbone interact. energy: -0.050 local terms energy: -75.753924 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: 0.139 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: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -565.455837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.455837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.455837 (E_RNA) where: Base-Base interactions energy: -403.752 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.001 local terms energy: -161.702490 where: bonds (distance) C4'-P energy: -33.164 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -49.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -567.315095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.315095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.315095 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.001 local terms energy: -165.721005 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -51.211 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -549.756586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.756586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.756586 (E_RNA) where: Base-Base interactions energy: -402.462 where: short stacking energy: -155.244 Base-Backbone interact. energy: -0.059 local terms energy: -147.235766 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -31.860 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -46.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -541.991508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.991508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.991508 (E_RNA) where: Base-Base interactions energy: -396.113 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.044 local terms energy: -145.834665 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -527.291804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.291804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.291804 (E_RNA) where: Base-Base interactions energy: -376.547 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.142 local terms energy: -151.217482 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -20.756 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: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -527.164005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.164005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.164005 (E_RNA) where: Base-Base interactions energy: -371.797 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.014 local terms energy: -155.352896 where: bonds (distance) C4'-P energy: -27.439 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -415.286301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.286301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.286301 (E_RNA) where: Base-Base interactions energy: -293.715 where: short stacking energy: -110.376 Base-Backbone interact. energy: 3.531 local terms energy: -125.102380 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -31.512 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: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -413.064911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.064911 (E_RNA) where: Base-Base interactions energy: -299.836 where: short stacking energy: -113.741 Base-Backbone interact. energy: 1.874 local terms energy: -115.102365 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -21.551 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -256.285208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.285208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.285208 (E_RNA) where: Base-Base interactions energy: -156.256 where: short stacking energy: -67.606 Base-Backbone interact. energy: -0.456 local terms energy: -99.572678 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -6.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -129.553493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.553493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.553493 (E_RNA) where: Base-Base interactions energy: -39.083 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.703 local terms energy: -89.768082 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 6.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -575.284192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.284192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284192 (E_RNA) where: Base-Base interactions energy: -406.870 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.128 local terms energy: -169.145946 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -33.569 flat angles P-C4'-P energy: -28.013 tors. eta vs tors. theta energy: -52.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -560.055864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.055864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.055864 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.000 local terms energy: -161.344913 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -31.539 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -45.186 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: 218 Temperature: 1.000000 Total energy: -538.481680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.481680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481680 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -153.972 Base-Backbone interact. energy: -0.213 local terms energy: -152.430340 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -48.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -556.207825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.207825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.207825 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.074 local terms energy: -152.528713 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -535.121669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.121669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.121669 (E_RNA) where: Base-Base interactions energy: -381.800 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.004 local terms energy: -153.317097 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -47.202 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: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -523.881755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.881755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.881755 (E_RNA) where: Base-Base interactions energy: -381.603 where: short stacking energy: -142.535 Base-Backbone interact. energy: 0.064 local terms energy: -142.343390 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -25.038 tors. eta vs tors. theta energy: -43.496 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: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -429.112408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.112408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.112408 (E_RNA) where: Base-Base interactions energy: -298.443 where: short stacking energy: -106.402 Base-Backbone interact. energy: 0.556 local terms energy: -131.225106 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -403.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.094208 (E_RNA) where: Base-Base interactions energy: -293.329 where: short stacking energy: -109.602 Base-Backbone interact. energy: -0.264 local terms energy: -110.940382 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -29.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -234.532954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532954 (E_RNA) where: Base-Base interactions energy: -149.845 where: short stacking energy: -67.355 Base-Backbone interact. energy: -0.999 local terms energy: -83.689476 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -139.221035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.221035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.221035 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -45.703 Base-Backbone interact. energy: -0.504 local terms energy: -77.882538 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -565.331246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.331246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.331246 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.238 local terms energy: -162.658406 where: bonds (distance) C4'-P energy: -29.435 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -48.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -557.812963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.812963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.812963 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -157.270 Base-Backbone interact. energy: -0.001 local terms energy: -159.132328 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -549.686130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.686130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.686130 (E_RNA) where: Base-Base interactions energy: -393.863 where: short stacking energy: -154.496 Base-Backbone interact. energy: -0.006 local terms energy: -155.817056 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -542.489115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.489115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.489115 (E_RNA) where: Base-Base interactions energy: -387.221 where: short stacking energy: -151.590 Base-Backbone interact. energy: -0.161 local terms energy: -155.106934 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -32.901 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -47.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -531.134803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.134803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.134803 (E_RNA) where: Base-Base interactions energy: -379.308 where: short stacking energy: -153.041 Base-Backbone interact. energy: -0.033 local terms energy: -151.794313 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -532.800229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.800229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.800229 (E_RNA) where: Base-Base interactions energy: -376.077 where: short stacking energy: -143.828 Base-Backbone interact. energy: -0.003 local terms energy: -156.719571 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -25.113 tors. eta vs tors. theta energy: -47.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -433.661480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.661480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.661480 (E_RNA) where: Base-Base interactions energy: -314.445 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.202 local terms energy: -119.014624 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -395.879433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.879433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.879433 (E_RNA) where: Base-Base interactions energy: -265.518 where: short stacking energy: -105.130 Base-Backbone interact. energy: -0.387 local terms energy: -129.974255 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -27.029 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: 219 Temperature: 1.300000 Total energy: -246.430826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.430826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.430826 (E_RNA) where: Base-Base interactions energy: -151.091 where: short stacking energy: -70.514 Base-Backbone interact. energy: -0.208 local terms energy: -95.132085 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -6.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -141.274156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.274156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.274156 (E_RNA) where: Base-Base interactions energy: -70.704 where: short stacking energy: -44.953 Base-Backbone interact. energy: -0.768 local terms energy: -71.950328 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: 3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -557.520437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.520437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.520437 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -158.661 Base-Backbone interact. energy: -0.872 local terms energy: -152.795976 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -566.056869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.056869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.056869 (E_RNA) where: Base-Base interactions energy: -407.430 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.124 local terms energy: -158.502782 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -24.832 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: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -542.778091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.778091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.778091 (E_RNA) where: Base-Base interactions energy: -386.980 where: short stacking energy: -151.466 Base-Backbone interact. energy: -0.002 local terms energy: -155.795949 where: bonds (distance) C4'-P energy: -23.724 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -45.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -545.138758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.138758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138758 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -153.199 Base-Backbone interact. energy: -0.007 local terms energy: -155.164565 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.184 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: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -545.378810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.378810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.378810 (E_RNA) where: Base-Base interactions energy: -400.546 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.016 local terms energy: -145.679328 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -525.289954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.289954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.289954 (E_RNA) where: Base-Base interactions energy: -379.074 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.239 local terms energy: -145.977337 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -43.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -368.332118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.332118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.332118 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -93.273 Base-Backbone interact. energy: 1.750 local terms energy: -126.448490 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -423.203451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.203451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.203451 (E_RNA) where: Base-Base interactions energy: -304.219 where: short stacking energy: -120.798 Base-Backbone interact. energy: 3.155 local terms energy: -122.139106 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -30.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -234.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.842650 (E_RNA) where: Base-Base interactions energy: -134.618 where: short stacking energy: -60.717 Base-Backbone interact. energy: -0.760 local terms energy: -99.464724 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -11.847 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: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -148.824278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.824278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.824278 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -39.310 Base-Backbone interact. energy: 0.027 local terms energy: -96.505515 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.734 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: 5 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -565.132612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.132612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.132612 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -163.734 Base-Backbone interact. energy: -0.005 local terms energy: -156.260804 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -554.766981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.766981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.766981 (E_RNA) where: Base-Base interactions energy: -394.173 where: short stacking energy: -158.855 Base-Backbone interact. energy: 0.481 local terms energy: -161.074582 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -25.485 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: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -537.602822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.602822 (E_RNA) where: Base-Base interactions energy: -384.121 where: short stacking energy: -150.957 Base-Backbone interact. energy: -0.021 local terms energy: -153.461173 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -43.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -542.548645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548645 (E_RNA) where: Base-Base interactions energy: -387.430 where: short stacking energy: -151.066 Base-Backbone interact. energy: -0.290 local terms energy: -154.829176 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -531.375699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.375699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.375699 (E_RNA) where: Base-Base interactions energy: -387.148 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.576 local terms energy: -143.652345 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -534.804968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.804968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.804968 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -151.450 Base-Backbone interact. energy: -0.002 local terms energy: -144.357445 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -42.608 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -413.846041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.846041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.846041 (E_RNA) where: Base-Base interactions energy: -288.581 where: short stacking energy: -107.504 Base-Backbone interact. energy: -1.005 local terms energy: -124.259449 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -406.819471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.819471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.819471 (E_RNA) where: Base-Base interactions energy: -285.941 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.811 local terms energy: -120.067161 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -31.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -248.364268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.364268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.364268 (E_RNA) where: Base-Base interactions energy: -151.989 where: short stacking energy: -70.294 Base-Backbone interact. energy: 0.728 local terms energy: -97.102817 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -134.519692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.519692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.519692 (E_RNA) where: Base-Base interactions energy: -64.205 where: short stacking energy: -38.829 Base-Backbone interact. energy: 0.141 local terms energy: -70.455788 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -5.033 tors. eta vs tors. theta energy: 1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -564.843751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.843751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.843751 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -167.663 Base-Backbone interact. energy: -0.258 local terms energy: -159.437726 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -54.328 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: 222 Temperature: 0.950000 Total energy: -554.374441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.374441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.374441 (E_RNA) where: Base-Base interactions energy: -393.552 where: short stacking energy: -153.396 Base-Backbone interact. energy: -0.042 local terms energy: -160.780696 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -48.358 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: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -545.671965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.671965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.671965 (E_RNA) where: Base-Base interactions energy: -390.062 where: short stacking energy: -148.193 Base-Backbone interact. energy: -0.306 local terms energy: -155.304031 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -545.811774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.811774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.811774 (E_RNA) where: Base-Base interactions energy: -393.175 where: short stacking energy: -154.944 Base-Backbone interact. energy: -0.003 local terms energy: -152.634477 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -532.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.504367 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -151.784 Base-Backbone interact. energy: 0.438 local terms energy: -146.153022 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -50.190 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: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -523.675957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.675957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.675957 (E_RNA) where: Base-Base interactions energy: -392.332 where: short stacking energy: -154.872 Base-Backbone interact. energy: -0.004 local terms energy: -131.339966 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -44.450 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -394.429632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.429632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.429632 (E_RNA) where: Base-Base interactions energy: -290.320 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.956 local terms energy: -104.625460 where: bonds (distance) C4'-P energy: -12.276 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -410.511373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.511373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.511373 (E_RNA) where: Base-Base interactions energy: -287.541 where: short stacking energy: -109.619 Base-Backbone interact. energy: -0.169 local terms energy: -123.673965 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -250.309315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.309315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.309315 (E_RNA) where: Base-Base interactions energy: -153.891 where: short stacking energy: -69.822 Base-Backbone interact. energy: -0.199 local terms energy: -96.219694 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -8.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -142.332475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.332475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.332475 (E_RNA) where: Base-Base interactions energy: -72.405 where: short stacking energy: -40.323 Base-Backbone interact. energy: 0.065 local terms energy: -71.350032 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: 0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -556.340280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.340280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.340280 (E_RNA) where: Base-Base interactions energy: -403.101 where: short stacking energy: -157.672 Base-Backbone interact. energy: -0.019 local terms energy: -153.220979 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -571.567274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.567274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.567274 (E_RNA) where: Base-Base interactions energy: -404.785 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.005 local terms energy: -166.777313 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -27.134 tors. eta vs tors. theta energy: -48.520 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: 5 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -537.752075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.752075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.752075 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.006 local terms energy: -147.924863 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -542.824962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.824962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.824962 (E_RNA) where: Base-Base interactions energy: -386.710 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.024 local terms energy: -156.091350 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -48.840 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: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -531.332180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.332180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.332180 (E_RNA) where: Base-Base interactions energy: -376.941 where: short stacking energy: -138.761 Base-Backbone interact. energy: -0.005 local terms energy: -154.386093 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -22.456 tors. eta vs tors. theta energy: -44.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -524.974040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.974040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.974040 (E_RNA) where: Base-Base interactions energy: -367.418 where: short stacking energy: -149.256 Base-Backbone interact. energy: -0.002 local terms energy: -157.554126 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -411.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.825888 (E_RNA) where: Base-Base interactions energy: -294.485 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.331 local terms energy: -117.009417 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -400.025389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.025389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.025389 (E_RNA) where: Base-Base interactions energy: -281.168 where: short stacking energy: -108.077 Base-Backbone interact. energy: -1.335 local terms energy: -117.555022 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -224.311095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.311095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.311095 (E_RNA) where: Base-Base interactions energy: -137.287 where: short stacking energy: -53.499 Base-Backbone interact. energy: -0.571 local terms energy: -87.196524 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -4.316 tors. eta vs tors. theta energy: -5.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -128.097698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.097698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.097698 (E_RNA) where: Base-Base interactions energy: -32.970 where: short stacking energy: -29.951 Base-Backbone interact. energy: -1.556 local terms energy: -93.571868 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -566.915645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.915645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915645 (E_RNA) where: Base-Base interactions energy: -400.519 where: short stacking energy: -159.712 Base-Backbone interact. energy: -0.136 local terms energy: -166.260304 where: bonds (distance) C4'-P energy: -27.956 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -583.064250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064250 (E_RNA) where: Base-Base interactions energy: -412.147 where: short stacking energy: -170.048 Base-Backbone interact. energy: -0.002 local terms energy: -170.915435 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -558.688914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.688914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.688914 (E_RNA) where: Base-Base interactions energy: -402.271 where: short stacking energy: -162.263 Base-Backbone interact. energy: -0.000 local terms energy: -156.417468 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -537.610997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.610997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.610997 (E_RNA) where: Base-Base interactions energy: -385.265 where: short stacking energy: -150.986 Base-Backbone interact. energy: -0.827 local terms energy: -151.518780 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.039 tors. eta vs tors. theta energy: -43.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -545.325816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.325816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.325816 (E_RNA) where: Base-Base interactions energy: -390.637 where: short stacking energy: -152.539 Base-Backbone interact. energy: -0.000 local terms energy: -154.688012 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -49.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -528.766783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.766783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.766783 (E_RNA) where: Base-Base interactions energy: -381.945 where: short stacking energy: -154.284 Base-Backbone interact. energy: -0.335 local terms energy: -146.671660 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -48.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -398.984840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.984840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.984840 (E_RNA) where: Base-Base interactions energy: -277.925 where: short stacking energy: -98.070 Base-Backbone interact. energy: 1.939 local terms energy: -122.998528 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -368.997854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.997854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.997854 (E_RNA) where: Base-Base interactions energy: -251.897 where: short stacking energy: -99.019 Base-Backbone interact. energy: -1.076 local terms energy: -116.992865 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -26.727 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -21.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -231.492463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.492463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.492463 (E_RNA) where: Base-Base interactions energy: -139.060 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.006 local terms energy: -93.047912 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -7.135 tors. eta vs tors. theta energy: -12.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -131.696756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.696756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.696756 (E_RNA) where: Base-Base interactions energy: -58.129 where: short stacking energy: -47.701 Base-Backbone interact. energy: -0.459 local terms energy: -73.709128 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -0.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -563.601313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.601313 (E_RNA) where: Base-Base interactions energy: -399.094 where: short stacking energy: -155.806 Base-Backbone interact. energy: -0.022 local terms energy: -164.485477 where: bonds (distance) C4'-P energy: -31.512 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -556.357236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.357236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.357236 (E_RNA) where: Base-Base interactions energy: -399.591 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.005 local terms energy: -156.760524 where: bonds (distance) C4'-P energy: -28.662 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -48.965 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: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -545.667500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.667500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.667500 (E_RNA) where: Base-Base interactions energy: -390.660 where: short stacking energy: -154.913 Base-Backbone interact. energy: -0.036 local terms energy: -154.971028 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -46.805 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: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -542.183327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.183327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.183327 (E_RNA) where: Base-Base interactions energy: -386.418 where: short stacking energy: -155.617 Base-Backbone interact. energy: -0.089 local terms energy: -155.676929 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -30.858 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -536.459030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.459030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.459030 (E_RNA) where: Base-Base interactions energy: -385.082 where: short stacking energy: -150.831 Base-Backbone interact. energy: -0.126 local terms energy: -151.250956 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -529.954862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.954862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.954862 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -153.257 Base-Backbone interact. energy: 3.010 local terms energy: -149.118150 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -32.318 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -392.670368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.670368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.670368 (E_RNA) where: Base-Base interactions energy: -279.282 where: short stacking energy: -103.641 Base-Backbone interact. energy: 1.226 local terms energy: -114.614362 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -23.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -413.984139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.984139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.984139 (E_RNA) where: Base-Base interactions energy: -293.306 where: short stacking energy: -105.911 Base-Backbone interact. energy: -0.256 local terms energy: -120.421521 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -25.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -229.259426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.259426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.259426 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -64.972 Base-Backbone interact. energy: -1.268 local terms energy: -92.173436 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -32.793 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: 2.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -142.491577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.491577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.491577 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -46.933 Base-Backbone interact. energy: -0.593 local terms energy: -90.806745 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -570.477790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.477790 (E_RNA) where: Base-Base interactions energy: -403.725 where: short stacking energy: -164.256 Base-Backbone interact. energy: -0.009 local terms energy: -166.743328 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -50.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -565.872610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.872610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.872610 (E_RNA) where: Base-Base interactions energy: -399.531 where: short stacking energy: -154.868 Base-Backbone interact. energy: -0.000 local terms energy: -166.749187 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -29.351 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -552.185780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.185780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.185780 (E_RNA) where: Base-Base interactions energy: -394.105 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -158.079559 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -50.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -537.059706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.059706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.059706 (E_RNA) where: Base-Base interactions energy: -386.104 where: short stacking energy: -151.514 Base-Backbone interact. energy: -0.004 local terms energy: -150.952014 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -44.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -537.389188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.389188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.389188 (E_RNA) where: Base-Base interactions energy: -387.029 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.007 local terms energy: -150.879161 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -532.363747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.363747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.363747 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -147.701 Base-Backbone interact. energy: -0.012 local terms energy: -152.403162 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -48.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -440.624537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.624537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.624537 (E_RNA) where: Base-Base interactions energy: -315.066 where: short stacking energy: -117.420 Base-Backbone interact. energy: -1.264 local terms energy: -124.294327 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -35.630 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -405.496976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.496976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.496976 (E_RNA) where: Base-Base interactions energy: -294.760 where: short stacking energy: -120.688 Base-Backbone interact. energy: 1.601 local terms energy: -112.338180 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -234.542067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.542067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.542067 (E_RNA) where: Base-Base interactions energy: -143.923 where: short stacking energy: -60.908 Base-Backbone interact. energy: 0.873 local terms energy: -92.050199 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -9.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -136.085993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.085993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.085993 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.361 local terms energy: -72.177047 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: 7.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -571.087646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.087646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.087646 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.010 local terms energy: -161.599123 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -558.840127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840127 (E_RNA) where: Base-Base interactions energy: -399.236 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.306 local terms energy: -159.298675 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -558.716032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.716032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.716032 (E_RNA) where: Base-Base interactions energy: -390.762 where: short stacking energy: -161.499 Base-Backbone interact. energy: -0.001 local terms energy: -167.952986 where: bonds (distance) C4'-P energy: -31.255 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -553.881795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.881795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.881795 (E_RNA) where: Base-Base interactions energy: -391.791 where: short stacking energy: -155.719 Base-Backbone interact. energy: -0.004 local terms energy: -162.441156 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -26.938 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -540.274251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.274251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.274251 (E_RNA) where: Base-Base interactions energy: -392.841 where: short stacking energy: -152.034 Base-Backbone interact. energy: -0.227 local terms energy: -151.096239 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -23.478 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: 3.890 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.568491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.568491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.568491 (E_RNA) where: Base-Base interactions energy: -385.771 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.629 local terms energy: -141.168159 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -47.850 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: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -471.725260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.725260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725260 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -123.166 Base-Backbone interact. energy: -0.008 local terms energy: -139.526584 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -35.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -421.585573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.585573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.585573 (E_RNA) where: Base-Base interactions energy: -301.252 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.476 local terms energy: -119.858053 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -27.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -239.451662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.451662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.451662 (E_RNA) where: Base-Base interactions energy: -144.013 where: short stacking energy: -47.049 Base-Backbone interact. energy: 0.378 local terms energy: -97.990989 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -13.103 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: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -123.679501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.679501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.679501 (E_RNA) where: Base-Base interactions energy: -61.521 where: short stacking energy: -39.848 Base-Backbone interact. energy: 1.354 local terms energy: -63.512574 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: 2.817 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: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -568.086114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.086114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.086114 (E_RNA) where: Base-Base interactions energy: -407.306 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.002 local terms energy: -160.778162 where: bonds (distance) C4'-P energy: -27.385 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -25.580 tors. eta vs tors. theta energy: -48.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -554.554048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.554048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.554048 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -156.835 Base-Backbone interact. energy: -0.017 local terms energy: -152.846602 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -49.642 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: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -558.884450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.884450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.884450 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -166.685 Base-Backbone interact. energy: -0.165 local terms energy: -160.042170 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -51.027 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -533.199235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199235 (E_RNA) where: Base-Base interactions energy: -385.530 where: short stacking energy: -152.382 Base-Backbone interact. energy: -0.213 local terms energy: -147.455449 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.537140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.537140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.537140 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -146.862 Base-Backbone interact. energy: -0.002 local terms energy: -151.059891 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -44.148 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: 228 Temperature: 1.150000 Total energy: -527.934320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.934320 (E_RNA) where: Base-Base interactions energy: -382.041 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.532 local terms energy: -146.237951 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -425.830507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.830507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.830507 (E_RNA) where: Base-Base interactions energy: -313.813 where: short stacking energy: -120.786 Base-Backbone interact. energy: -1.125 local terms energy: -110.891914 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -22.919 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: 8, replica: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -470.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.266465 (E_RNA) where: Base-Base interactions energy: -330.101 where: short stacking energy: -127.065 Base-Backbone interact. energy: -0.488 local terms energy: -139.677771 where: bonds (distance) C4'-P energy: -29.145 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -233.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.540654 (E_RNA) where: Base-Base interactions energy: -140.573 where: short stacking energy: -64.406 Base-Backbone interact. energy: -0.510 local terms energy: -92.457979 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -125.707469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.707469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.707469 (E_RNA) where: Base-Base interactions energy: -44.572 where: short stacking energy: -25.955 Base-Backbone interact. energy: 1.175 local terms energy: -82.625867 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -12.369 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -558.418574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.418574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.418574 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.079 local terms energy: -157.206705 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -552.343092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.343092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.343092 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.126 local terms energy: -155.545353 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -551.151183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.151183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.151183 (E_RNA) where: Base-Base interactions energy: -400.110 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.012 local terms energy: -151.028968 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -47.820 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -538.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.699196 (E_RNA) where: Base-Base interactions energy: -392.336 where: short stacking energy: -154.778 Base-Backbone interact. energy: -0.013 local terms energy: -146.701081 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -532.756987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.756987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.756987 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -152.577 Base-Backbone interact. energy: -0.008 local terms energy: -143.732396 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.529 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: 229 Temperature: 1.150000 Total energy: -531.649741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649741 (E_RNA) where: Base-Base interactions energy: -384.464 where: short stacking energy: -152.358 Base-Backbone interact. energy: -1.264 local terms energy: -146.484431 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -46.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -390.559774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559774 (E_RNA) where: Base-Base interactions energy: -284.434 where: short stacking energy: -113.916 Base-Backbone interact. energy: 0.330 local terms energy: -106.456555 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -23.257 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: 4 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -459.105787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.105787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.105787 (E_RNA) where: Base-Base interactions energy: -320.442 where: short stacking energy: -129.166 Base-Backbone interact. energy: -0.272 local terms energy: -138.391855 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -37.784 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: 9, replica: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -231.344241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.344241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.344241 (E_RNA) where: Base-Base interactions energy: -141.668 where: short stacking energy: -72.800 Base-Backbone interact. energy: -0.162 local terms energy: -90.008245 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -16.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -200.378030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.378030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.378030 (E_RNA) where: Base-Base interactions energy: -107.259 where: short stacking energy: -44.188 Base-Backbone interact. energy: -0.544 local terms energy: -92.575128 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -562.063851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063851 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -163.560 Base-Backbone interact. energy: -0.003 local terms energy: -155.724629 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -50.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -547.439787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439787 (E_RNA) where: Base-Base interactions energy: -401.731 where: short stacking energy: -158.395 Base-Backbone interact. energy: -0.002 local terms energy: -145.706589 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.186 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -47.448 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: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -548.483118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.483118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.483118 (E_RNA) where: Base-Base interactions energy: -404.982 where: short stacking energy: -156.916 Base-Backbone interact. energy: -0.577 local terms energy: -144.796165 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -48.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.872 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -545.772641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.772641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.772641 (E_RNA) where: Base-Base interactions energy: -389.451 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.575 local terms energy: -155.746923 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -35.549 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -540.592199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.592199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.592199 (E_RNA) where: Base-Base interactions energy: -394.351 where: short stacking energy: -161.236 Base-Backbone interact. energy: 0.133 local terms energy: -146.374255 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -47.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -525.265158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.265158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.265158 (E_RNA) where: Base-Base interactions energy: -372.755 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.301 local terms energy: -153.396520 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -46.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -463.279494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.279494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.279494 (E_RNA) where: Base-Base interactions energy: -334.183 where: short stacking energy: -126.560 Base-Backbone interact. energy: 3.806 local terms energy: -132.902217 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -40.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -343.980082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.980082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.980082 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -90.426 Base-Backbone interact. energy: 0.461 local terms energy: -93.259182 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -19.044 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: 230 Temperature: 1.300000 Total energy: -232.310471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.310471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.310471 (E_RNA) where: Base-Base interactions energy: -144.471 where: short stacking energy: -71.874 Base-Backbone interact. energy: -0.312 local terms energy: -87.527017 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -11.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -211.391150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.391150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.391150 (E_RNA) where: Base-Base interactions energy: -124.930 where: short stacking energy: -54.937 Base-Backbone interact. energy: -0.788 local terms energy: -85.673123 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -2.901 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -560.377258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.377258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.377258 (E_RNA) where: Base-Base interactions energy: -401.580 where: short stacking energy: -154.839 Base-Backbone interact. energy: -0.157 local terms energy: -158.640233 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -555.045093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.045093 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -154.805 Base-Backbone interact. energy: -0.002 local terms energy: -153.622866 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -549.687674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.687674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.687674 (E_RNA) where: Base-Base interactions energy: -384.393 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.276 local terms energy: -165.609905 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -31.695 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -543.642509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.642509 (E_RNA) where: Base-Base interactions energy: -389.897 where: short stacking energy: -154.550 Base-Backbone interact. energy: 0.663 local terms energy: -154.408092 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -528.690069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.690069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.690069 (E_RNA) where: Base-Base interactions energy: -383.000 where: short stacking energy: -151.910 Base-Backbone interact. energy: -1.156 local terms energy: -144.533649 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -529.258783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.258783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.258783 (E_RNA) where: Base-Base interactions energy: -377.701 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.025 local terms energy: -151.533060 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -444.076800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.076800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.076800 (E_RNA) where: Base-Base interactions energy: -332.749 where: short stacking energy: -123.998 Base-Backbone interact. energy: -0.640 local terms energy: -110.688318 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -30.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -334.722761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.722761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.722761 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.804 local terms energy: -111.426427 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -17.365 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: 231 Temperature: 1.300000 Total energy: -236.180283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.180283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.180283 (E_RNA) where: Base-Base interactions energy: -149.509 where: short stacking energy: -54.885 Base-Backbone interact. energy: -1.758 local terms energy: -84.912680 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -239.421813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.421813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.421813 (E_RNA) where: Base-Base interactions energy: -150.264 where: short stacking energy: -65.281 Base-Backbone interact. energy: 1.108 local terms energy: -90.265634 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -558.248312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.248312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.248312 (E_RNA) where: Base-Base interactions energy: -407.072 where: short stacking energy: -156.546 Base-Backbone interact. energy: -1.166 local terms energy: -150.378666 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -540.854443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.854443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.854443 (E_RNA) where: Base-Base interactions energy: -393.419 where: short stacking energy: -152.169 Base-Backbone interact. energy: -0.217 local terms energy: -147.218579 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -46.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -546.640230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.640230 (E_RNA) where: Base-Base interactions energy: -390.719 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.005 local terms energy: -155.916013 where: bonds (distance) C4'-P energy: -28.065 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -46.805 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -545.952487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.952487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.952487 (E_RNA) where: Base-Base interactions energy: -396.661 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.044 local terms energy: -149.709961 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -537.608880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.608880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.608880 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -157.466 Base-Backbone interact. energy: -0.156 local terms energy: -147.079185 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -529.202223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.202223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.202223 (E_RNA) where: Base-Base interactions energy: -387.677 where: short stacking energy: -150.658 Base-Backbone interact. energy: 0.488 local terms energy: -142.013163 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -47.666 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: 7, replica: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -463.278929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.278929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.278929 (E_RNA) where: Base-Base interactions energy: -323.814 where: short stacking energy: -120.696 Base-Backbone interact. energy: -1.149 local terms energy: -138.315235 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -28.337 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: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -360.954230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.954230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.954230 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -88.987 Base-Backbone interact. energy: -0.833 local terms energy: -107.363428 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -272.777220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.777220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.777220 (E_RNA) where: Base-Base interactions energy: -173.701 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.350 local terms energy: -98.725889 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -229.104692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.104692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.104692 (E_RNA) where: Base-Base interactions energy: -134.849 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.074 local terms energy: -94.181912 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -15.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -568.773842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.773842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.773842 (E_RNA) where: Base-Base interactions energy: -404.533 where: short stacking energy: -161.347 Base-Backbone interact. energy: 0.226 local terms energy: -165.554933 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -31.524 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.676 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -555.528911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.528911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.528911 (E_RNA) where: Base-Base interactions energy: -401.645 where: short stacking energy: -161.461 Base-Backbone interact. energy: -0.005 local terms energy: -153.878661 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -46.772 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: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -546.102846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.102846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.102846 (E_RNA) where: Base-Base interactions energy: -396.787 where: short stacking energy: -160.225 Base-Backbone interact. energy: -0.001 local terms energy: -149.314786 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -23.342 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: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -542.448673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.448673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.448673 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -158.247 Base-Backbone interact. energy: -0.204 local terms energy: -143.806724 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -44.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -519.261188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.261188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.261188 (E_RNA) where: Base-Base interactions energy: -380.718 where: short stacking energy: -148.480 Base-Backbone interact. energy: -0.222 local terms energy: -138.637763 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -540.523954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.523954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.523954 (E_RNA) where: Base-Base interactions energy: -385.738 where: short stacking energy: -155.805 Base-Backbone interact. energy: -0.009 local terms energy: -154.776358 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -478.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.028919 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -137.432 Base-Backbone interact. energy: -0.162 local terms energy: -142.699083 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -24.200 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -353.405335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.405335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.405335 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -93.661 Base-Backbone interact. energy: 0.492 local terms energy: -106.062192 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -23.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -250.504359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.504359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.504359 (E_RNA) where: Base-Base interactions energy: -154.018 where: short stacking energy: -68.830 Base-Backbone interact. energy: -0.346 local terms energy: -96.140705 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -16.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -241.564852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.564852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.564852 (E_RNA) where: Base-Base interactions energy: -145.272 where: short stacking energy: -46.826 Base-Backbone interact. energy: 0.180 local terms energy: -97.048566 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -570.701904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.701904 (E_RNA) where: Base-Base interactions energy: -412.872 where: short stacking energy: -161.155 Base-Backbone interact. energy: -0.001 local terms energy: -157.828693 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -563.335769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335769 (E_RNA) where: Base-Base interactions energy: -409.643 where: short stacking energy: -159.576 Base-Backbone interact. energy: -0.124 local terms energy: -153.569231 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -542.259006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.259006 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -158.426 Base-Backbone interact. energy: -0.486 local terms energy: -149.168854 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -541.491590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.491590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.491590 (E_RNA) where: Base-Base interactions energy: -404.236 where: short stacking energy: -161.445 Base-Backbone interact. energy: -0.004 local terms energy: -137.251697 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -46.129 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: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -530.864664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.864664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.864664 (E_RNA) where: Base-Base interactions energy: -381.295 where: short stacking energy: -149.088 Base-Backbone interact. energy: -0.025 local terms energy: -149.544201 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -28.019 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -517.032922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.032922 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -153.122 Base-Backbone interact. energy: -0.092 local terms energy: -134.501108 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -478.742087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.742087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.742087 (E_RNA) where: Base-Base interactions energy: -348.616 where: short stacking energy: -129.700 Base-Backbone interact. energy: 0.508 local terms energy: -130.634127 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -34.756 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: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -335.693960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.693960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.693960 (E_RNA) where: Base-Base interactions energy: -223.693 where: short stacking energy: -91.435 Base-Backbone interact. energy: -0.525 local terms energy: -113.474072 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -20.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -241.031944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.031944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031944 (E_RNA) where: Base-Base interactions energy: -141.125 where: short stacking energy: -67.207 Base-Backbone interact. energy: 0.393 local terms energy: -100.300219 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -14.028 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -240.813730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.813730 (E_RNA) where: Base-Base interactions energy: -148.576 where: short stacking energy: -60.770 Base-Backbone interact. energy: -0.458 local terms energy: -93.091979 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -8.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -563.596639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596639 (E_RNA) where: Base-Base interactions energy: -400.709 where: short stacking energy: -160.846 Base-Backbone interact. energy: -0.001 local terms energy: -162.886835 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.170 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -559.130586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.130586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130586 (E_RNA) where: Base-Base interactions energy: -398.247 where: short stacking energy: -159.786 Base-Backbone interact. energy: -0.262 local terms energy: -160.622170 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -48.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -563.646995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.646995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.646995 (E_RNA) where: Base-Base interactions energy: -405.768 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.004 local terms energy: -157.874859 where: bonds (distance) C4'-P energy: -24.629 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.543 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -51.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -546.854752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.854752 (E_RNA) where: Base-Base interactions energy: -392.172 where: short stacking energy: -157.073 Base-Backbone interact. energy: -0.018 local terms energy: -154.665239 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -47.184 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: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -526.833570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.833570 (E_RNA) where: Base-Base interactions energy: -378.821 where: short stacking energy: -147.095 Base-Backbone interact. energy: -0.003 local terms energy: -148.009726 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -44.367 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: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -520.312172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.312172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.312172 (E_RNA) where: Base-Base interactions energy: -373.328 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.158 local terms energy: -147.140621 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -46.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -466.460843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.460843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.460843 (E_RNA) where: Base-Base interactions energy: -331.943 where: short stacking energy: -127.605 Base-Backbone interact. energy: -0.475 local terms energy: -134.042901 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -375.164839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.164839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.164839 (E_RNA) where: Base-Base interactions energy: -264.330 where: short stacking energy: -105.284 Base-Backbone interact. energy: -0.416 local terms energy: -110.418962 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -20.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -235.195887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.195887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.195887 (E_RNA) where: Base-Base interactions energy: -144.108 where: short stacking energy: -68.958 Base-Backbone interact. energy: -0.399 local terms energy: -90.688778 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -12.767 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -259.411840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.411840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.411840 (E_RNA) where: Base-Base interactions energy: -167.680 where: short stacking energy: -68.331 Base-Backbone interact. energy: -0.580 local terms energy: -91.151924 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -568.717322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.717322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.717322 (E_RNA) where: Base-Base interactions energy: -405.306 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.577 local terms energy: -162.834627 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -567.444603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.444603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.444603 (E_RNA) where: Base-Base interactions energy: -408.761 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.456 local terms energy: -158.227588 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -26.129 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -546.601602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.601602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601602 (E_RNA) where: Base-Base interactions energy: -394.213 where: short stacking energy: -148.923 Base-Backbone interact. energy: -0.124 local terms energy: -152.264628 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -532.276575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.276575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.276575 (E_RNA) where: Base-Base interactions energy: -385.281 where: short stacking energy: -149.533 Base-Backbone interact. energy: 0.665 local terms energy: -147.660191 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -47.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -530.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.088259 (E_RNA) where: Base-Base interactions energy: -390.620 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.023 local terms energy: -139.444698 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -45.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -523.194450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.194450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.194450 (E_RNA) where: Base-Base interactions energy: -380.994 where: short stacking energy: -145.470 Base-Backbone interact. energy: -0.019 local terms energy: -142.181345 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.002 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: 4 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -467.988623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.988623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.988623 (E_RNA) where: Base-Base interactions energy: -338.233 where: short stacking energy: -132.275 Base-Backbone interact. energy: -0.201 local terms energy: -129.553916 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -359.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.935893 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -98.962 Base-Backbone interact. energy: 0.676 local terms energy: -113.914523 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -266.986443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.986443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.986443 (E_RNA) where: Base-Base interactions energy: -157.146 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.558 local terms energy: -109.937154 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -217.532745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.532745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.532745 (E_RNA) where: Base-Base interactions energy: -134.299 where: short stacking energy: -58.920 Base-Backbone interact. energy: -0.549 local terms energy: -82.684000 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -5.121 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: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -571.635303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.635303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.635303 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.001 local terms energy: -164.216414 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -36.017 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -551.854565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.854565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.854565 (E_RNA) where: Base-Base interactions energy: -393.369 where: short stacking energy: -154.494 Base-Backbone interact. energy: -0.003 local terms energy: -158.482639 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -50.078 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: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -555.830155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.830155 (E_RNA) where: Base-Base interactions energy: -402.582 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.013 local terms energy: -153.234783 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -48.592 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: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -545.241252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.241252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.241252 (E_RNA) where: Base-Base interactions energy: -390.878 where: short stacking energy: -152.355 Base-Backbone interact. energy: -0.004 local terms energy: -156.758914 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -44.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.400 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -530.816446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.816446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.816446 (E_RNA) where: Base-Base interactions energy: -378.843 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.315 local terms energy: -151.658715 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -44.032 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -521.110754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.110754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.110754 (E_RNA) where: Base-Base interactions energy: -374.218 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.013 local terms energy: -146.880107 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -32.268 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -45.353 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: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -432.772258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.772258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.772258 (E_RNA) where: Base-Base interactions energy: -316.411 where: short stacking energy: -127.139 Base-Backbone interact. energy: -0.630 local terms energy: -115.731556 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -31.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -359.877207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.877207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.877207 (E_RNA) where: Base-Base interactions energy: -247.493 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.217 local terms energy: -112.167728 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -277.861606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.861606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.861606 (E_RNA) where: Base-Base interactions energy: -181.088 where: short stacking energy: -77.997 Base-Backbone interact. energy: -0.617 local terms energy: -96.156243 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -250.418886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.418886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.418886 (E_RNA) where: Base-Base interactions energy: -150.642 where: short stacking energy: -66.910 Base-Backbone interact. energy: 1.393 local terms energy: -101.292776 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -10.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -572.027025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027025 (E_RNA) where: Base-Base interactions energy: -411.169 where: short stacking energy: -165.365 Base-Backbone interact. energy: -0.003 local terms energy: -160.855261 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -50.269 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: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -556.624952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.624952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.624952 (E_RNA) where: Base-Base interactions energy: -395.482 where: short stacking energy: -154.588 Base-Backbone interact. energy: -0.003 local terms energy: -161.140301 where: bonds (distance) C4'-P energy: -33.626 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -30.142 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -555.911295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.911295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.911295 (E_RNA) where: Base-Base interactions energy: -403.715 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.009 local terms energy: -152.187621 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -24.184 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -529.562756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.562756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.562756 (E_RNA) where: Base-Base interactions energy: -387.964 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.002 local terms energy: -142.120896 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -30.267 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -46.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -527.424640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.424640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.424640 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.059 local terms energy: -154.728018 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -32.606 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -516.046702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.046702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.046702 (E_RNA) where: Base-Base interactions energy: -369.271 where: short stacking energy: -139.551 Base-Backbone interact. energy: -0.741 local terms energy: -146.034572 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.699 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: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -441.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.925079 (E_RNA) where: Base-Base interactions energy: -324.604 where: short stacking energy: -130.638 Base-Backbone interact. energy: -0.689 local terms energy: -116.632025 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -20.489 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -325.464553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.464553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.464553 (E_RNA) where: Base-Base interactions energy: -224.508 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.301 local terms energy: -100.655512 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -24.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -249.244239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.244239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.244239 (E_RNA) where: Base-Base interactions energy: -156.108 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.467 local terms energy: -92.668908 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -242.585656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.585656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.585656 (E_RNA) where: Base-Base interactions energy: -150.219 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.402 local terms energy: -91.965157 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -570.974923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.974923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.974923 (E_RNA) where: Base-Base interactions energy: -405.903 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.578 local terms energy: -164.494794 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -47.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -571.932051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.932051 (E_RNA) where: Base-Base interactions energy: -406.951 where: short stacking energy: -162.392 Base-Backbone interact. energy: -0.011 local terms energy: -164.969876 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.551 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: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -553.084019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.084019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.084019 (E_RNA) where: Base-Base interactions energy: -396.814 where: short stacking energy: -157.250 Base-Backbone interact. energy: -0.001 local terms energy: -156.268665 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -534.645350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.645350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.645350 (E_RNA) where: Base-Base interactions energy: -383.756 where: short stacking energy: -150.586 Base-Backbone interact. energy: -0.571 local terms energy: -150.352302 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -46.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -544.738126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.738126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.738126 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -162.806 Base-Backbone interact. energy: -0.001 local terms energy: -143.315397 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -50.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -523.139618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.139618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.139618 (E_RNA) where: Base-Base interactions energy: -382.344 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.011 local terms energy: -140.785010 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -445.048769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.048769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.048769 (E_RNA) where: Base-Base interactions energy: -307.930 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.336 local terms energy: -136.782221 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -29.854 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -39.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -316.232295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.232295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.232295 (E_RNA) where: Base-Base interactions energy: -204.837 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.341 local terms energy: -111.054223 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -12.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -244.096607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.096607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.096607 (E_RNA) where: Base-Base interactions energy: -150.044 where: short stacking energy: -67.536 Base-Backbone interact. energy: -0.630 local terms energy: -94.041322 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -10.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -278.195207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.195207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.195207 (E_RNA) where: Base-Base interactions energy: -163.107 where: short stacking energy: -84.213 Base-Backbone interact. energy: 0.352 local terms energy: -115.439908 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -22.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -575.068008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.068008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.068008 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.240 local terms energy: -168.658976 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -50.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -562.015697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.015697 (E_RNA) where: Base-Base interactions energy: -395.484 where: short stacking energy: -156.121 Base-Backbone interact. energy: -0.003 local terms energy: -166.528391 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -523.298760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.298760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.298760 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.004 local terms energy: -149.767469 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -540.074706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.074706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.074706 (E_RNA) where: Base-Base interactions energy: -387.302 where: short stacking energy: -149.155 Base-Backbone interact. energy: -0.000 local terms energy: -152.772492 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -42.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -516.089948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.089948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.089948 (E_RNA) where: Base-Base interactions energy: -372.947 where: short stacking energy: -143.225 Base-Backbone interact. energy: -0.292 local terms energy: -142.851717 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -46.162 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -514.016098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016098 (E_RNA) where: Base-Base interactions energy: -387.265 where: short stacking energy: -151.538 Base-Backbone interact. energy: -0.028 local terms energy: -126.722473 where: bonds (distance) C4'-P energy: -7.497 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -43.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -450.267099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.267099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.267099 (E_RNA) where: Base-Base interactions energy: -329.733 where: short stacking energy: -115.207 Base-Backbone interact. energy: 0.177 local terms energy: -120.711304 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -333.416286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.416286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.416286 (E_RNA) where: Base-Base interactions energy: -234.235 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.453 local terms energy: -99.420499 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -242.661533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.661533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.661533 (E_RNA) where: Base-Base interactions energy: -148.474 where: short stacking energy: -62.478 Base-Backbone interact. energy: -1.717 local terms energy: -92.470499 where: bonds (distance) C4'-P energy: -27.135 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -243.860073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.860073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.860073 (E_RNA) where: Base-Base interactions energy: -152.169 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.539 local terms energy: -91.151967 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -3.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -558.052070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052070 (E_RNA) where: Base-Base interactions energy: -402.900 where: short stacking energy: -161.927 Base-Backbone interact. energy: -0.046 local terms energy: -155.106629 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -550.658371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.658371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.658371 (E_RNA) where: Base-Base interactions energy: -392.372 where: short stacking energy: -153.484 Base-Backbone interact. energy: -0.096 local terms energy: -158.190490 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -46.249 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: 241 Temperature: 1.000000 Total energy: -566.726541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.726541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726541 (E_RNA) where: Base-Base interactions energy: -403.176 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.043 local terms energy: -163.507622 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.400 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -541.554283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.554283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.554283 (E_RNA) where: Base-Base interactions energy: -390.077 where: short stacking energy: -153.420 Base-Backbone interact. energy: -0.138 local terms energy: -151.338908 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -47.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -535.303024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.303024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303024 (E_RNA) where: Base-Base interactions energy: -380.650 where: short stacking energy: -149.475 Base-Backbone interact. energy: -0.009 local terms energy: -154.644114 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -48.051 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: 241 Temperature: 1.150000 Total energy: -527.579976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.579976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.579976 (E_RNA) where: Base-Base interactions energy: -382.732 where: short stacking energy: -144.462 Base-Backbone interact. energy: -0.078 local terms energy: -144.769981 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -466.776644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.776644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.776644 (E_RNA) where: Base-Base interactions energy: -335.273 where: short stacking energy: -122.661 Base-Backbone interact. energy: -0.592 local terms energy: -130.912317 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -31.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -329.909250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.909250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.909250 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -90.515 Base-Backbone interact. energy: -1.008 local terms energy: -100.570054 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -251.322624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.322624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.322624 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -58.254 Base-Backbone interact. energy: -2.134 local terms energy: -97.463183 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -9.776 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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -284.389713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.389713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.389713 (E_RNA) where: Base-Base interactions energy: -167.461 where: short stacking energy: -69.182 Base-Backbone interact. energy: 0.164 local terms energy: -117.092651 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -12.934 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: 7 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -560.039486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.039486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.039486 (E_RNA) where: Base-Base interactions energy: -399.741 where: short stacking energy: -160.857 Base-Backbone interact. energy: -0.005 local terms energy: -160.293060 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -33.363 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -46.803 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: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -555.436701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.436701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436701 (E_RNA) where: Base-Base interactions energy: -398.292 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.576 local terms energy: -157.235284 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -539.815001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.815001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.815001 (E_RNA) where: Base-Base interactions energy: -383.241 where: short stacking energy: -145.650 Base-Backbone interact. energy: -0.035 local terms energy: -156.539703 where: bonds (distance) C4'-P energy: -26.814 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -546.719014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.719014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.719014 (E_RNA) where: Base-Base interactions energy: -388.248 where: short stacking energy: -148.930 Base-Backbone interact. energy: -0.165 local terms energy: -158.305952 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -45.659 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: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -549.562878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.562878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.562878 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -154.529 Base-Backbone interact. energy: -0.241 local terms energy: -162.591314 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -527.609333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.609333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.609333 (E_RNA) where: Base-Base interactions energy: -372.435 where: short stacking energy: -142.046 Base-Backbone interact. energy: -0.003 local terms energy: -155.172009 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -47.979 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: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -447.434434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.434434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.434434 (E_RNA) where: Base-Base interactions energy: -316.099 where: short stacking energy: -124.301 Base-Backbone interact. energy: -0.278 local terms energy: -131.057539 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -324.940338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.940338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.940338 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -84.367 Base-Backbone interact. energy: -1.277 local terms energy: -106.692141 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -282.998566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.998566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.998566 (E_RNA) where: Base-Base interactions energy: -176.309 where: short stacking energy: -76.113 Base-Backbone interact. energy: -0.482 local terms energy: -106.555254 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -6.268 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -238.649252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.649252 (E_RNA) where: Base-Base interactions energy: -147.629 where: short stacking energy: -62.613 Base-Backbone interact. energy: -0.953 local terms energy: -90.067777 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -566.897787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.897787 (E_RNA) where: Base-Base interactions energy: -402.275 where: short stacking energy: -159.871 Base-Backbone interact. energy: -0.160 local terms energy: -164.463120 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -558.265076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.265076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.265076 (E_RNA) where: Base-Base interactions energy: -401.794 where: short stacking energy: -158.528 Base-Backbone interact. energy: -0.001 local terms energy: -156.470694 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -537.213770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.213770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.213770 (E_RNA) where: Base-Base interactions energy: -380.509 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.056 local terms energy: -156.648807 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -18.876 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: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -550.393420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.393420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.393420 (E_RNA) where: Base-Base interactions energy: -386.969 where: short stacking energy: -150.277 Base-Backbone interact. energy: 0.665 local terms energy: -164.089518 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -50.435 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: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -547.282126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.282126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.282126 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.018 local terms energy: -153.257117 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -46.089 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: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -534.355417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.355417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.355417 (E_RNA) where: Base-Base interactions energy: -376.533 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.296 local terms energy: -157.526359 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -44.911 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -470.129255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129255 (E_RNA) where: Base-Base interactions energy: -333.341 where: short stacking energy: -124.478 Base-Backbone interact. energy: -0.218 local terms energy: -136.570023 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -313.228811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.228811 (E_RNA) where: Base-Base interactions energy: -204.934 where: short stacking energy: -86.699 Base-Backbone interact. energy: 4.307 local terms energy: -112.601997 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -292.063301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.063301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.063301 (E_RNA) where: Base-Base interactions energy: -183.494 where: short stacking energy: -71.951 Base-Backbone interact. energy: -0.622 local terms energy: -107.947589 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -19.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -246.768720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.768720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.768720 (E_RNA) where: Base-Base interactions energy: -150.634 where: short stacking energy: -73.172 Base-Backbone interact. energy: -0.180 local terms energy: -96.234980 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -8.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -570.954556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.954556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954556 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -156.888 Base-Backbone interact. energy: -0.205 local terms energy: -162.727214 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -25.126 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: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -555.012753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.012753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.012753 (E_RNA) where: Base-Base interactions energy: -402.459 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.015 local terms energy: -152.538557 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -23.996 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -550.942133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.942133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.942133 (E_RNA) where: Base-Base interactions energy: -401.525 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.105 local terms energy: -149.312221 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -47.057 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: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -531.894302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.894302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894302 (E_RNA) where: Base-Base interactions energy: -375.584 where: short stacking energy: -145.528 Base-Backbone interact. energy: -0.003 local terms energy: -156.604858 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -46.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -543.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.252194 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -150.908 Base-Backbone interact. energy: -0.002 local terms energy: -157.976455 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -25.202 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: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -539.555895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.555895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.555895 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.118 local terms energy: -154.104038 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -435.854845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.854845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.854845 (E_RNA) where: Base-Base interactions energy: -313.899 where: short stacking energy: -117.386 Base-Backbone interact. energy: -0.799 local terms energy: -121.156420 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -328.369903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.369903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.369903 (E_RNA) where: Base-Base interactions energy: -213.255 where: short stacking energy: -100.653 Base-Backbone interact. energy: -0.253 local terms energy: -114.862254 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -24.727 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -23.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -262.126255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.126255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.126255 (E_RNA) where: Base-Base interactions energy: -169.010 where: short stacking energy: -79.299 Base-Backbone interact. energy: 1.154 local terms energy: -94.269935 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -19.781 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: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -225.102362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.102362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102362 (E_RNA) where: Base-Base interactions energy: -134.895 where: short stacking energy: -65.031 Base-Backbone interact. energy: -1.009 local terms energy: -89.242508 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -567.762966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.762966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762966 (E_RNA) where: Base-Base interactions energy: -407.776 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.044 local terms energy: -160.127821 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -559.617436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.617436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.617436 (E_RNA) where: Base-Base interactions energy: -403.368 where: short stacking energy: -162.294 Base-Backbone interact. energy: -0.002 local terms energy: -156.247325 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -24.114 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -555.730938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.730938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.730938 (E_RNA) where: Base-Base interactions energy: -390.235 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.084 local terms energy: -165.411547 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -557.273413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.273413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.273413 (E_RNA) where: Base-Base interactions energy: -394.388 where: short stacking energy: -156.175 Base-Backbone interact. energy: -0.004 local terms energy: -162.881781 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -20.926 tors. eta vs tors. theta energy: -50.425 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: 245 Temperature: 1.100000 Total energy: -523.032372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.032372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.032372 (E_RNA) where: Base-Base interactions energy: -378.185 where: short stacking energy: -145.564 Base-Backbone interact. energy: -0.002 local terms energy: -144.845958 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.066 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -527.583649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.583649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.583649 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.218 local terms energy: -135.653692 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -48.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -427.509642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.509642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.509642 (E_RNA) where: Base-Base interactions energy: -300.065 where: short stacking energy: -110.627 Base-Backbone interact. energy: 0.128 local terms energy: -127.572879 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -259.115473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.115473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.115473 (E_RNA) where: Base-Base interactions energy: -156.252 where: short stacking energy: -77.150 Base-Backbone interact. energy: 0.740 local terms energy: -103.603677 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -18.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -340.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.095903 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.183 local terms energy: -114.435006 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.402 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -222.377621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.377621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.377621 (E_RNA) where: Base-Base interactions energy: -133.175 where: short stacking energy: -51.082 Base-Backbone interact. energy: 0.271 local terms energy: -89.473309 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -567.935210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.935210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.935210 (E_RNA) where: Base-Base interactions energy: -401.056 where: short stacking energy: -157.919 Base-Backbone interact. energy: -0.165 local terms energy: -166.714176 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -50.414 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: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -552.513977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.513977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.513977 (E_RNA) where: Base-Base interactions energy: -390.207 where: short stacking energy: -147.452 Base-Backbone interact. energy: -0.001 local terms energy: -162.305866 where: bonds (distance) C4'-P energy: -31.402 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -47.917 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: 1 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -552.366083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.366083 (E_RNA) where: Base-Base interactions energy: -393.015 where: short stacking energy: -155.991 Base-Backbone interact. energy: -0.000 local terms energy: -159.350522 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -547.401587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.401587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.401587 (E_RNA) where: Base-Base interactions energy: -391.804 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.008 local terms energy: -155.590202 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -50.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -531.878604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.878604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.878604 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -149.925 Base-Backbone interact. energy: -0.045 local terms energy: -139.395059 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -516.690947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.690947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.690947 (E_RNA) where: Base-Base interactions energy: -373.606 where: short stacking energy: -149.232 Base-Backbone interact. energy: 0.148 local terms energy: -143.232958 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -437.763335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.763335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.763335 (E_RNA) where: Base-Base interactions energy: -312.904 where: short stacking energy: -119.439 Base-Backbone interact. energy: 1.722 local terms energy: -126.765380 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -231.059255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.059255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.059255 (E_RNA) where: Base-Base interactions energy: -132.633 where: short stacking energy: -61.742 Base-Backbone interact. energy: -0.307 local terms energy: -98.262603 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -28.710 flat angles C4'-P-C4' energy: -23.347 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -2.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -349.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572344 (E_RNA) where: Base-Base interactions energy: -235.200 where: short stacking energy: -101.153 Base-Backbone interact. energy: 4.891 local terms energy: -119.263313 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -23.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -212.802407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.802407 (E_RNA) where: Base-Base interactions energy: -131.054 where: short stacking energy: -52.275 Base-Backbone interact. energy: -0.927 local terms energy: -81.503917 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -570.086721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.086721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.086721 (E_RNA) where: Base-Base interactions energy: -401.782 where: short stacking energy: -160.384 Base-Backbone interact. energy: -0.174 local terms energy: -168.412527 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -559.911197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.911197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.911197 (E_RNA) where: Base-Base interactions energy: -399.246 where: short stacking energy: -160.587 Base-Backbone interact. energy: -0.001 local terms energy: -160.664482 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -25.870 tors. eta vs tors. theta energy: -45.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -554.463159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.463159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.463159 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.246 local terms energy: -162.326824 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -48.795 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: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -537.779077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.779077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779077 (E_RNA) where: Base-Base interactions energy: -389.264 where: short stacking energy: -151.710 Base-Backbone interact. energy: 0.179 local terms energy: -148.694273 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -537.112878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.112878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.112878 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.004 local terms energy: -156.384974 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -48.660 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: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -528.056040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.056040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.056040 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -149.586 Base-Backbone interact. energy: -0.336 local terms energy: -155.187035 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -436.876350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.876350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.876350 (E_RNA) where: Base-Base interactions energy: -310.862 where: short stacking energy: -114.309 Base-Backbone interact. energy: -0.072 local terms energy: -125.942940 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.867 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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -369.961489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.961489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.961489 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -104.724 Base-Backbone interact. energy: -0.794 local terms energy: -122.335925 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -236.018778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.018778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.018778 (E_RNA) where: Base-Base interactions energy: -148.132 where: short stacking energy: -73.853 Base-Backbone interact. energy: -0.872 local terms energy: -88.839283 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -3.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -232.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.683441 (E_RNA) where: Base-Base interactions energy: -141.737 where: short stacking energy: -59.963 Base-Backbone interact. energy: 1.268 local terms energy: -92.213922 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -6.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -573.576418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.576418 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -164.766 Base-Backbone interact. energy: -0.003 local terms energy: -170.086354 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -34.176 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -563.335401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.335401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.335401 (E_RNA) where: Base-Base interactions energy: -411.854 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.002 local terms energy: -151.480057 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -549.904803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.904803 (E_RNA) where: Base-Base interactions energy: -395.448 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.006 local terms energy: -154.451710 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -545.939335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.939335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.939335 (E_RNA) where: Base-Base interactions energy: -393.888 where: short stacking energy: -153.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.050185 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -21.305 tors. eta vs tors. theta energy: -48.901 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: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -530.375574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.375574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.375574 (E_RNA) where: Base-Base interactions energy: -375.984 where: short stacking energy: -147.756 Base-Backbone interact. energy: -0.005 local terms energy: -154.386658 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -43.919 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: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -514.205517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.205517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205517 (E_RNA) where: Base-Base interactions energy: -369.462 where: short stacking energy: -147.936 Base-Backbone interact. energy: -0.007 local terms energy: -145.766278 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -398.316120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.316120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.316120 (E_RNA) where: Base-Base interactions energy: -268.600 where: short stacking energy: -109.704 Base-Backbone interact. energy: -0.166 local terms energy: -129.550545 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -28.227 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -403.264116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.264116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.264116 (E_RNA) where: Base-Base interactions energy: -291.690 where: short stacking energy: -113.910 Base-Backbone interact. energy: -0.247 local terms energy: -111.327308 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -262.730524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.730524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730524 (E_RNA) where: Base-Base interactions energy: -158.788 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.727 local terms energy: -103.215482 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -31.618 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -12.966 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: 248 Temperature: 1.350000 Total energy: -246.979607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.979607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.979607 (E_RNA) where: Base-Base interactions energy: -158.442 where: short stacking energy: -65.252 Base-Backbone interact. energy: -1.014 local terms energy: -87.523467 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -572.219883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.219883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.219883 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.502200 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -561.286206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.286206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.286206 (E_RNA) where: Base-Base interactions energy: -399.747 where: short stacking energy: -159.105 Base-Backbone interact. energy: -0.002 local terms energy: -162.085667 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -551.108738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.108738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108738 (E_RNA) where: Base-Base interactions energy: -385.717 where: short stacking energy: -148.247 Base-Backbone interact. energy: -0.482 local terms energy: -164.910170 where: bonds (distance) C4'-P energy: -32.661 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -46.156 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: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -539.295132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.295132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.295132 (E_RNA) where: Base-Base interactions energy: -382.265 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.011 local terms energy: -157.019544 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -47.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.019788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.019788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.019788 (E_RNA) where: Base-Base interactions energy: -383.088 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.274 local terms energy: -158.657253 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -48.898 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: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -497.774451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.774451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.774451 (E_RNA) where: Base-Base interactions energy: -360.141 where: short stacking energy: -141.563 Base-Backbone interact. energy: -0.097 local terms energy: -137.536251 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -41.847 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: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -398.122369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.122369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.122369 (E_RNA) where: Base-Base interactions energy: -274.179 where: short stacking energy: -112.707 Base-Backbone interact. energy: -0.265 local terms energy: -123.677990 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -36.703 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: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -389.258780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.258780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258780 (E_RNA) where: Base-Base interactions energy: -284.408 where: short stacking energy: -100.533 Base-Backbone interact. energy: -0.325 local terms energy: -104.538674 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -22.295 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -266.480847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.480847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.480847 (E_RNA) where: Base-Base interactions energy: -170.767 where: short stacking energy: -67.148 Base-Backbone interact. energy: 0.548 local terms energy: -96.262638 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -7.742 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: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -232.053992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.053992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053992 (E_RNA) where: Base-Base interactions energy: -145.180 where: short stacking energy: -67.734 Base-Backbone interact. energy: -0.095 local terms energy: -89.685657 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -576.967061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.967061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.967061 (E_RNA) where: Base-Base interactions energy: -409.552 where: short stacking energy: -161.289 Base-Backbone interact. energy: -0.008 local terms energy: -168.275008 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -51.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -563.712922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.712922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.712922 (E_RNA) where: Base-Base interactions energy: -399.826 where: short stacking energy: -149.053 Base-Backbone interact. energy: -0.001 local terms energy: -163.886742 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -49.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -544.521424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.521424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.521424 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.242 local terms energy: -157.183987 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -49.084 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: 250 Temperature: 1.050000 Total energy: -547.579433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.579433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.579433 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -161.915 Base-Backbone interact. energy: -0.020 local terms energy: -150.455099 where: bonds (distance) C4'-P energy: -25.149 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -544.770873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.770873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.770873 (E_RNA) where: Base-Base interactions energy: -390.407 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.428 local terms energy: -154.502356 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -516.964748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964748 (E_RNA) where: Base-Base interactions energy: -373.695 where: short stacking energy: -134.026 Base-Backbone interact. energy: -0.008 local terms energy: -144.573146 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -45.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -404.400625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.400625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.400625 (E_RNA) where: Base-Base interactions energy: -291.102 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.097 local terms energy: -113.202347 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -449.173023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.173023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.173023 (E_RNA) where: Base-Base interactions energy: -316.056 where: short stacking energy: -115.703 Base-Backbone interact. energy: 0.010 local terms energy: -133.127083 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -33.388 flat angles P-C4'-P energy: -15.023 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: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -304.479811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.479811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.479811 (E_RNA) where: Base-Base interactions energy: -199.340 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.332 local terms energy: -104.807236 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -10.889 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: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -236.130291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.130291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.130291 (E_RNA) where: Base-Base interactions energy: -141.126 where: short stacking energy: -64.738 Base-Backbone interact. energy: -0.356 local terms energy: -94.648742 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -571.615680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615680 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -169.768 Base-Backbone interact. energy: -0.042 local terms energy: -159.303541 where: bonds (distance) C4'-P energy: -29.283 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -31.774 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -547.358961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.358961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.358961 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.014 local terms energy: -152.690789 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -46.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -557.105553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.105553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.105553 (E_RNA) where: Base-Base interactions energy: -394.239 where: short stacking energy: -155.865 Base-Backbone interact. energy: -0.004 local terms energy: -162.861777 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -48.856 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: 5 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -546.164538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.164538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.164538 (E_RNA) where: Base-Base interactions energy: -384.050 where: short stacking energy: -150.682 Base-Backbone interact. energy: -0.002 local terms energy: -162.112285 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -33.359 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -535.640340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.640340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640340 (E_RNA) where: Base-Base interactions energy: -384.890 where: short stacking energy: -155.747 Base-Backbone interact. energy: 0.890 local terms energy: -151.639706 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -501.692983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.692983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.692983 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -136.025 Base-Backbone interact. energy: -0.016 local terms energy: -141.706737 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -27.991 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -23.615 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: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -428.259113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.259113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.259113 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -123.051 Base-Backbone interact. energy: 1.396 local terms energy: -120.808879 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -17.099 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -30.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -444.792359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.792359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.792359 (E_RNA) where: Base-Base interactions energy: -314.702 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.106 local terms energy: -130.867772 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -282.065552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.065552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.065552 (E_RNA) where: Base-Base interactions energy: -175.210 where: short stacking energy: -61.825 Base-Backbone interact. energy: -0.832 local terms energy: -106.022994 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -10.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -238.277335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.277335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.277335 (E_RNA) where: Base-Base interactions energy: -147.974 where: short stacking energy: -61.515 Base-Backbone interact. energy: 0.452 local terms energy: -90.755439 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -5.601 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: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -570.939115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.939115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.939115 (E_RNA) where: Base-Base interactions energy: -406.203 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.001 local terms energy: -164.734774 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -573.194331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.194331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.194331 (E_RNA) where: Base-Base interactions energy: -402.924 where: short stacking energy: -160.499 Base-Backbone interact. energy: -0.292 local terms energy: -169.978524 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -552.858249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.858249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.858249 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -151.654 Base-Backbone interact. energy: -0.011 local terms energy: -162.012698 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -32.764 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -549.264101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.264101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.264101 (E_RNA) where: Base-Base interactions energy: -400.206 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.003 local terms energy: -149.055077 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -534.678980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.678980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.678980 (E_RNA) where: Base-Base interactions energy: -389.467 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.088 local terms energy: -145.123214 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -46.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -522.849627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.849627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.849627 (E_RNA) where: Base-Base interactions energy: -370.305 where: short stacking energy: -144.436 Base-Backbone interact. energy: -0.047 local terms energy: -152.968330 where: bonds (distance) C4'-P energy: -20.485 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -468.476574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.476574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.476574 (E_RNA) where: Base-Base interactions energy: -332.215 where: short stacking energy: -132.886 Base-Backbone interact. energy: 1.198 local terms energy: -137.459246 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -421.596039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.596039 (E_RNA) where: Base-Base interactions energy: -296.812 where: short stacking energy: -109.975 Base-Backbone interact. energy: -0.010 local terms energy: -124.773681 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -29.784 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: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -253.638789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.638789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.638789 (E_RNA) where: Base-Base interactions energy: -163.091 where: short stacking energy: -67.149 Base-Backbone interact. energy: 0.313 local terms energy: -90.860301 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -254.808087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.808087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.808087 (E_RNA) where: Base-Base interactions energy: -162.765 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.701 local terms energy: -91.342508 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -567.958124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.958124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.958124 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -164.379 Base-Backbone interact. energy: -0.157 local terms energy: -160.590777 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -557.197024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.197024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197024 (E_RNA) where: Base-Base interactions energy: -405.057 where: short stacking energy: -161.102 Base-Backbone interact. energy: -0.034 local terms energy: -152.106482 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -48.713 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: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -546.625858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.625858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625858 (E_RNA) where: Base-Base interactions energy: -395.573 where: short stacking energy: -154.191 Base-Backbone interact. energy: -0.045 local terms energy: -151.007948 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -25.992 tors. eta vs tors. theta energy: -47.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -544.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.889825 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.001 local terms energy: -149.903488 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -537.503594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.503594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.503594 (E_RNA) where: Base-Base interactions energy: -378.415 where: short stacking energy: -146.087 Base-Backbone interact. energy: -0.015 local terms energy: -159.073430 where: bonds (distance) C4'-P energy: -28.689 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -25.033 tors. eta vs tors. theta energy: -45.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -513.699908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.699908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.699908 (E_RNA) where: Base-Base interactions energy: -368.150 where: short stacking energy: -144.909 Base-Backbone interact. energy: -0.005 local terms energy: -145.940880 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -44.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -520.436173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.436173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.436173 (E_RNA) where: Base-Base interactions energy: -374.464 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.019 local terms energy: -145.953063 where: bonds (distance) C4'-P energy: -31.559 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -420.537952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.537952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.537952 (E_RNA) where: Base-Base interactions energy: -309.293 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.416 local terms energy: -110.829143 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -235.194964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.194964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.194964 (E_RNA) where: Base-Base interactions energy: -140.100 where: short stacking energy: -66.591 Base-Backbone interact. energy: 1.307 local terms energy: -96.402872 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -10.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -267.750698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.750698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.750698 (E_RNA) where: Base-Base interactions energy: -173.940 where: short stacking energy: -72.801 Base-Backbone interact. energy: 4.148 local terms energy: -97.958317 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -12.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -568.542289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.542289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.542289 (E_RNA) where: Base-Base interactions energy: -411.628 where: short stacking energy: -167.694 Base-Backbone interact. energy: -0.005 local terms energy: -156.909111 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -50.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -559.457779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457779 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.006 local terms energy: -154.879411 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -31.672 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -547.355922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.355922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.355922 (E_RNA) where: Base-Base interactions energy: -389.377 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.256 local terms energy: -157.722313 where: bonds (distance) C4'-P energy: -27.741 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -45.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -530.024920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.024920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.024920 (E_RNA) where: Base-Base interactions energy: -391.623 where: short stacking energy: -149.760 Base-Backbone interact. energy: -0.141 local terms energy: -138.260950 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -17.892 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -537.958758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.958758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.958758 (E_RNA) where: Base-Base interactions energy: -394.778 where: short stacking energy: -150.680 Base-Backbone interact. energy: -0.002 local terms energy: -143.179183 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -45.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -520.516521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.516521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.516521 (E_RNA) where: Base-Base interactions energy: -368.988 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.025 local terms energy: -151.503232 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -46.776 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: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -532.310290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.310290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.310290 (E_RNA) where: Base-Base interactions energy: -384.241 where: short stacking energy: -150.144 Base-Backbone interact. energy: -0.015 local terms energy: -148.054160 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -414.131430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.131430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.131430 (E_RNA) where: Base-Base interactions energy: -288.239 where: short stacking energy: -109.362 Base-Backbone interact. energy: -1.266 local terms energy: -124.625794 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -30.946 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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -260.120244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.120244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.120244 (E_RNA) where: Base-Base interactions energy: -151.011 where: short stacking energy: -59.116 Base-Backbone interact. energy: -1.510 local terms energy: -107.599561 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -12.808 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: 10, replica: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -239.739171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.739171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.739171 (E_RNA) where: Base-Base interactions energy: -146.915 where: short stacking energy: -65.580 Base-Backbone interact. energy: -0.776 local terms energy: -92.048166 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -10.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -557.847175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.847175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847175 (E_RNA) where: Base-Base interactions energy: -405.855 where: short stacking energy: -162.971 Base-Backbone interact. energy: -0.043 local terms energy: -151.949177 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -48.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -558.110448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.110448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.110448 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -157.226 Base-Backbone interact. energy: -0.239 local terms energy: -161.356958 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -565.309285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.309285 (E_RNA) where: Base-Base interactions energy: -395.488 where: short stacking energy: -154.356 Base-Backbone interact. energy: -0.000 local terms energy: -169.820825 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -49.569 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -538.034904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.034904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034904 (E_RNA) where: Base-Base interactions energy: -391.557 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.006 local terms energy: -146.472146 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.488 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -535.192913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.192913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.192913 (E_RNA) where: Base-Base interactions energy: -381.979 where: short stacking energy: -151.350 Base-Backbone interact. energy: -0.086 local terms energy: -153.127937 where: bonds (distance) C4'-P energy: -26.264 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -545.125774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.125774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.125774 (E_RNA) where: Base-Base interactions energy: -391.041 where: short stacking energy: -153.745 Base-Backbone interact. energy: -0.004 local terms energy: -154.080964 where: bonds (distance) C4'-P energy: -24.463 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -524.674414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.674414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.674414 (E_RNA) where: Base-Base interactions energy: -376.012 where: short stacking energy: -148.162 Base-Backbone interact. energy: -0.003 local terms energy: -148.658943 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -47.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -419.105835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.105835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.105835 (E_RNA) where: Base-Base interactions energy: -299.325 where: short stacking energy: -116.150 Base-Backbone interact. energy: 1.477 local terms energy: -121.258246 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -270.164013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.164013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.164013 (E_RNA) where: Base-Base interactions energy: -170.303 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.053 local terms energy: -100.275462 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -248.263122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.263122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.263122 (E_RNA) where: Base-Base interactions energy: -163.989 where: short stacking energy: -69.570 Base-Backbone interact. energy: -0.271 local terms energy: -84.003095 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -10.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -554.522678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.522678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.522678 (E_RNA) where: Base-Base interactions energy: -402.679 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.575 local terms energy: -151.269075 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -550.690557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.690557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.690557 (E_RNA) where: Base-Base interactions energy: -392.708 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.006 local terms energy: -158.828262 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -558.520852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.520852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.520852 (E_RNA) where: Base-Base interactions energy: -393.886 where: short stacking energy: -155.074 Base-Backbone interact. energy: -0.007 local terms energy: -164.626948 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -532.079530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.079530 (E_RNA) where: Base-Base interactions energy: -384.554 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.141 local terms energy: -147.385132 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -46.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -536.901761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.901761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.901761 (E_RNA) where: Base-Base interactions energy: -386.231 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.009 local terms energy: -150.661114 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -28.802 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -529.902772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.902772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.902772 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.002 local terms energy: -153.580996 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -47.605 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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -520.243299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.243299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.243299 (E_RNA) where: Base-Base interactions energy: -377.615 where: short stacking energy: -146.390 Base-Backbone interact. energy: -0.000 local terms energy: -142.627725 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -407.732641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.732641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.732641 (E_RNA) where: Base-Base interactions energy: -280.488 where: short stacking energy: -105.328 Base-Backbone interact. energy: -0.648 local terms energy: -126.596692 where: bonds (distance) C4'-P energy: -24.825 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -27.052 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: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -237.908131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.908131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.908131 (E_RNA) where: Base-Base interactions energy: -146.095 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.202 local terms energy: -91.611144 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -11.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -239.127601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.127601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.127601 (E_RNA) where: Base-Base interactions energy: -142.375 where: short stacking energy: -70.270 Base-Backbone interact. energy: -0.377 local terms energy: -96.375896 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -558.471445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.471445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.471445 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.158 local terms energy: -154.194212 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -48.182 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: 257 Temperature: 0.950000 Total energy: -553.068941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.068941 (E_RNA) where: Base-Base interactions energy: -393.091 where: short stacking energy: -155.046 Base-Backbone interact. energy: -0.098 local terms energy: -159.880510 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -43.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -550.268640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.268640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268640 (E_RNA) where: Base-Base interactions energy: -396.026 where: short stacking energy: -156.436 Base-Backbone interact. energy: 0.047 local terms energy: -154.289571 where: bonds (distance) C4'-P energy: -27.695 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -544.941955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.941955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.941955 (E_RNA) where: Base-Base interactions energy: -390.547 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.000 local terms energy: -154.394204 where: bonds (distance) C4'-P energy: -25.969 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -25.222 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -530.250708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.250708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.250708 (E_RNA) where: Base-Base interactions energy: -393.942 where: short stacking energy: -156.116 Base-Backbone interact. energy: -0.002 local terms energy: -136.305999 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -514.861491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.861491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.861491 (E_RNA) where: Base-Base interactions energy: -370.759 where: short stacking energy: -149.117 Base-Backbone interact. energy: -0.128 local terms energy: -143.974249 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -43.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -525.727654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.727654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.727654 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -151.291 Base-Backbone interact. energy: -0.048 local terms energy: -141.431225 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -45.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -422.245400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.245400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.245400 (E_RNA) where: Base-Base interactions energy: -291.678 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.036 local terms energy: -130.531439 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -26.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -237.834941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.834941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.834941 (E_RNA) where: Base-Base interactions energy: -135.377 where: short stacking energy: -59.439 Base-Backbone interact. energy: -0.706 local terms energy: -101.752004 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -243.162679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.162679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.162679 (E_RNA) where: Base-Base interactions energy: -152.095 where: short stacking energy: -68.682 Base-Backbone interact. energy: 0.328 local terms energy: -91.395676 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -565.257903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.257903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.257903 (E_RNA) where: Base-Base interactions energy: -404.286 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.001 local terms energy: -160.970226 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -28.546 tors. eta vs tors. theta energy: -50.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -570.663824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.663824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.663824 (E_RNA) where: Base-Base interactions energy: -407.685 where: short stacking energy: -164.013 Base-Backbone interact. energy: -0.001 local terms energy: -162.978368 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -550.474025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474025 (E_RNA) where: Base-Base interactions energy: -396.079 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.029 local terms energy: -154.366645 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -46.862 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -546.008321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.008321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.008321 (E_RNA) where: Base-Base interactions energy: -379.564 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.086 local terms energy: -166.358416 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -526.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.711976 (E_RNA) where: Base-Base interactions energy: -382.935 where: short stacking energy: -148.621 Base-Backbone interact. energy: -0.043 local terms energy: -143.733484 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -43.155 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: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -521.061721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.061721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.061721 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -148.061 Base-Backbone interact. energy: -0.122 local terms energy: -149.460673 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -20.723 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -525.106605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.106605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.106605 (E_RNA) where: Base-Base interactions energy: -374.461 where: short stacking energy: -149.957 Base-Backbone interact. energy: -0.042 local terms energy: -150.603322 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -48.640 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: 4 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -407.459396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.459396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.459396 (E_RNA) where: Base-Base interactions energy: -289.094 where: short stacking energy: -111.400 Base-Backbone interact. energy: -0.877 local terms energy: -117.489040 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -241.472456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.472456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.472456 (E_RNA) where: Base-Base interactions energy: -135.625 where: short stacking energy: -63.364 Base-Backbone interact. energy: -0.604 local terms energy: -105.243202 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -6.217 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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -224.706004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.706004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.706004 (E_RNA) where: Base-Base interactions energy: -140.550 where: short stacking energy: -72.695 Base-Backbone interact. energy: -0.546 local terms energy: -83.609827 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -17.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -560.908074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.908074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.908074 (E_RNA) where: Base-Base interactions energy: -400.890 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.078 local terms energy: -159.939987 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -24.369 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -556.148411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.148411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.148411 (E_RNA) where: Base-Base interactions energy: -399.966 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.021 local terms energy: -156.161515 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -561.342549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.342549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.342549 (E_RNA) where: Base-Base interactions energy: -402.768 where: short stacking energy: -161.496 Base-Backbone interact. energy: -0.212 local terms energy: -158.362166 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -33.607 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -50.980 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: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -535.293391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.293391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.293391 (E_RNA) where: Base-Base interactions energy: -380.667 where: short stacking energy: -151.706 Base-Backbone interact. energy: -0.675 local terms energy: -153.951346 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -48.036 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: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -549.831960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.831960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.831960 (E_RNA) where: Base-Base interactions energy: -392.619 where: short stacking energy: -159.198 Base-Backbone interact. energy: -0.001 local terms energy: -157.212508 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -47.714 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: 259 Temperature: 1.150000 Total energy: -527.975925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.975925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.975925 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -146.866 Base-Backbone interact. energy: -0.001 local terms energy: -157.707361 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -24.938 tors. eta vs tors. theta energy: -43.835 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: 259 Temperature: 1.200000 Total energy: -507.871128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.871128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871128 (E_RNA) where: Base-Base interactions energy: -367.228 where: short stacking energy: -139.134 Base-Backbone interact. energy: -0.189 local terms energy: -140.453707 where: bonds (distance) C4'-P energy: -25.785 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -44.608 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: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -431.585068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.585068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.585068 (E_RNA) where: Base-Base interactions energy: -305.536 where: short stacking energy: -114.884 Base-Backbone interact. energy: -0.905 local terms energy: -125.143779 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -32.983 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: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -271.067758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.067758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.067758 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -63.315 Base-Backbone interact. energy: -0.387 local terms energy: -104.190452 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -13.214 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: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -246.542889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.542889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.542889 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -58.594 Base-Backbone interact. energy: -1.184 local terms energy: -89.059772 where: bonds (distance) C4'-P energy: -9.399 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -9.797 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: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -560.634612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.634612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.634612 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -164.724 Base-Backbone interact. energy: -0.003 local terms energy: -157.949844 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -48.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -559.184150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.184150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.184150 (E_RNA) where: Base-Base interactions energy: -390.888 where: short stacking energy: -155.018 Base-Backbone interact. energy: -0.574 local terms energy: -167.722134 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -548.582981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.582981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.582981 (E_RNA) where: Base-Base interactions energy: -388.630 where: short stacking energy: -152.015 Base-Backbone interact. energy: -0.127 local terms energy: -159.826077 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -530.154662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.154662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.154662 (E_RNA) where: Base-Base interactions energy: -391.965 where: short stacking energy: -153.458 Base-Backbone interact. energy: -0.001 local terms energy: -138.761441 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -29.570 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -524.443142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.443142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.443142 (E_RNA) where: Base-Base interactions energy: -385.422 where: short stacking energy: -150.769 Base-Backbone interact. energy: -0.016 local terms energy: -139.645067 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -48.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -530.003933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.003933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.003933 (E_RNA) where: Base-Base interactions energy: -384.452 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.287 local terms energy: -145.264181 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -511.656007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.656007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.656007 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.006 local terms energy: -134.313369 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -44.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -436.814582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.814582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.814582 (E_RNA) where: Base-Base interactions energy: -312.750 where: short stacking energy: -119.284 Base-Backbone interact. energy: -0.101 local terms energy: -123.963471 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -263.992609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.992609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.992609 (E_RNA) where: Base-Base interactions energy: -155.422 where: short stacking energy: -69.032 Base-Backbone interact. energy: -0.369 local terms energy: -108.200729 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -233.836411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.836411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.836411 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.235 local terms energy: -96.900881 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -570.091313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.091313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.091313 (E_RNA) where: Base-Base interactions energy: -408.298 where: short stacking energy: -162.002 Base-Backbone interact. energy: -0.395 local terms energy: -161.397871 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -52.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -552.972997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.972997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.972997 (E_RNA) where: Base-Base interactions energy: -401.702 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.023 local terms energy: -151.248152 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -25.546 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -46.640 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: 3, replica: 3 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -544.551369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.551369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.551369 (E_RNA) where: Base-Base interactions energy: -393.619 where: short stacking energy: -158.231 Base-Backbone interact. energy: -0.008 local terms energy: -150.924851 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -45.250 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -538.216914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.216914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.216914 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -160.522 Base-Backbone interact. energy: -0.044 local terms energy: -141.640017 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -48.568 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: 261 Temperature: 1.100000 Total energy: -538.642737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.642737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.642737 (E_RNA) where: Base-Base interactions energy: -383.632 where: short stacking energy: -152.383 Base-Backbone interact. energy: -0.001 local terms energy: -155.009934 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -521.546701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.546701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.546701 (E_RNA) where: Base-Base interactions energy: -379.818 where: short stacking energy: -153.997 Base-Backbone interact. energy: -0.581 local terms energy: -141.147436 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -521.813214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.813214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.813214 (E_RNA) where: Base-Base interactions energy: -380.301 where: short stacking energy: -143.969 Base-Backbone interact. energy: -0.015 local terms energy: -141.587424 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -47.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -383.447227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.447227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.447227 (E_RNA) where: Base-Base interactions energy: -268.001 where: short stacking energy: -93.432 Base-Backbone interact. energy: 0.972 local terms energy: -116.418058 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -250.902590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.902590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.902590 (E_RNA) where: Base-Base interactions energy: -159.624 where: short stacking energy: -74.274 Base-Backbone interact. energy: -0.976 local terms energy: -90.307369 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -236.317050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.317050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.317050 (E_RNA) where: Base-Base interactions energy: -146.990 where: short stacking energy: -57.847 Base-Backbone interact. energy: -0.914 local terms energy: -88.413965 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -572.565032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.565032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.565032 (E_RNA) where: Base-Base interactions energy: -412.641 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.000 local terms energy: -159.923386 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -555.552386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.552386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.552386 (E_RNA) where: Base-Base interactions energy: -398.920 where: short stacking energy: -158.967 Base-Backbone interact. energy: -0.246 local terms energy: -156.386633 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -47.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -548.564557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.564557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.564557 (E_RNA) where: Base-Base interactions energy: -395.618 where: short stacking energy: -156.860 Base-Backbone interact. energy: -0.042 local terms energy: -152.904865 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -33.310 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -551.036168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.036168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.036168 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -150.516 Base-Backbone interact. energy: -0.001 local terms energy: -155.933785 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -49.267 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -522.611608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.611608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.611608 (E_RNA) where: Base-Base interactions energy: -377.508 where: short stacking energy: -148.337 Base-Backbone interact. energy: -0.206 local terms energy: -144.897612 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -45.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -518.980249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.980249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.980249 (E_RNA) where: Base-Base interactions energy: -374.337 where: short stacking energy: -144.051 Base-Backbone interact. energy: -0.675 local terms energy: -143.968430 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -43.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -516.577982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.577982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577982 (E_RNA) where: Base-Base interactions energy: -379.619 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.076 local terms energy: -136.882103 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -44.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -376.575917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575917 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -92.359 Base-Backbone interact. energy: 0.082 local terms energy: -114.114359 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -23.696 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: 262 Temperature: 1.300000 Total energy: -265.415319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.415319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.415319 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -62.196 Base-Backbone interact. energy: -1.011 local terms energy: -106.857242 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -259.293673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.293673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.293673 (E_RNA) where: Base-Base interactions energy: -160.070 where: short stacking energy: -60.672 Base-Backbone interact. energy: -0.200 local terms energy: -99.023918 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -571.615925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.615925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.615925 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.031 local terms energy: -164.268930 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -33.058 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -558.902354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.902354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.902354 (E_RNA) where: Base-Base interactions energy: -389.895 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.001 local terms energy: -169.006193 where: bonds (distance) C4'-P energy: -30.016 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -34.979 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -51.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -545.114937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.114937 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.006 local terms energy: -154.592668 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -45.792 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -543.985444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.985444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.985444 (E_RNA) where: Base-Base interactions energy: -391.510 where: short stacking energy: -160.473 Base-Backbone interact. energy: -0.149 local terms energy: -152.442951 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -532.579764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.579764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.579764 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -153.412 Base-Backbone interact. energy: -0.007 local terms energy: -149.556427 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -42.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -530.261685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.261685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.261685 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -151.960 Base-Backbone interact. energy: -0.000 local terms energy: -142.986308 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -25.398 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -49.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -526.281421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.281421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.281421 (E_RNA) where: Base-Base interactions energy: -385.074 where: short stacking energy: -152.343 Base-Backbone interact. energy: -0.108 local terms energy: -142.008619 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -50.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -402.909722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.909722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.909722 (E_RNA) where: Base-Base interactions energy: -276.835 where: short stacking energy: -102.967 Base-Backbone interact. energy: -0.438 local terms energy: -125.636716 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -26.760 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -257.409522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.409522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.409522 (E_RNA) where: Base-Base interactions energy: -168.279 where: short stacking energy: -67.254 Base-Backbone interact. energy: -1.411 local terms energy: -90.339804 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.620 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -246.526161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.526161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.526161 (E_RNA) where: Base-Base interactions energy: -153.520 where: short stacking energy: -62.690 Base-Backbone interact. energy: -0.776 local terms energy: -92.229662 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -571.262621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.262621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.262621 (E_RNA) where: Base-Base interactions energy: -410.902 where: short stacking energy: -162.901 Base-Backbone interact. energy: -0.000 local terms energy: -160.360264 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -562.983525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.983525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.983525 (E_RNA) where: Base-Base interactions energy: -404.398 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.001 local terms energy: -158.584038 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -563.204693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.204693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.204693 (E_RNA) where: Base-Base interactions energy: -402.239 where: short stacking energy: -155.142 Base-Backbone interact. energy: -0.010 local terms energy: -160.954761 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -536.526059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.526059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.526059 (E_RNA) where: Base-Base interactions energy: -390.462 where: short stacking energy: -149.573 Base-Backbone interact. energy: -0.058 local terms energy: -146.006933 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -44.220 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: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -541.469014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469014 (E_RNA) where: Base-Base interactions energy: -390.014 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.004 local terms energy: -151.450484 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -21.071 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: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -518.071043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.071043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.071043 (E_RNA) where: Base-Base interactions energy: -383.401 where: short stacking energy: -150.342 Base-Backbone interact. energy: -0.004 local terms energy: -134.666234 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -46.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -523.502844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.502844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.502844 (E_RNA) where: Base-Base interactions energy: -380.359 where: short stacking energy: -148.233 Base-Backbone interact. energy: -0.589 local terms energy: -144.699200 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -432.813748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.813748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.813748 (E_RNA) where: Base-Base interactions energy: -318.145 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.356 local terms energy: -114.312592 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -33.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -264.368929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.368929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.368929 (E_RNA) where: Base-Base interactions energy: -168.447 where: short stacking energy: -69.298 Base-Backbone interact. energy: 0.647 local terms energy: -96.568659 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -262.771948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.771948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.771948 (E_RNA) where: Base-Base interactions energy: -163.888 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.495 local terms energy: -98.388252 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -568.120816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.120816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.120816 (E_RNA) where: Base-Base interactions energy: -409.922 where: short stacking energy: -162.165 Base-Backbone interact. energy: -0.013 local terms energy: -158.185084 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -556.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.609800 (E_RNA) where: Base-Base interactions energy: -396.761 where: short stacking energy: -155.432 Base-Backbone interact. energy: -0.587 local terms energy: -159.261897 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -47.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -555.296534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.296534 (E_RNA) where: Base-Base interactions energy: -400.228 where: short stacking energy: -164.657 Base-Backbone interact. energy: -0.002 local terms energy: -155.067062 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -538.654850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.654850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.654850 (E_RNA) where: Base-Base interactions energy: -375.366 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.002 local terms energy: -163.484554 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -532.546804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.546804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.546804 (E_RNA) where: Base-Base interactions energy: -383.869 where: short stacking energy: -148.381 Base-Backbone interact. energy: -0.031 local terms energy: -149.824764 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -46.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -523.848063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.848063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.848063 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.009 local terms energy: -144.097522 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -45.382 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: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -531.015277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.015277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.015277 (E_RNA) where: Base-Base interactions energy: -371.867 where: short stacking energy: -147.637 Base-Backbone interact. energy: -0.218 local terms energy: -158.979477 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.760 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -50.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -424.511095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.511095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.511095 (E_RNA) where: Base-Base interactions energy: -309.797 where: short stacking energy: -113.851 Base-Backbone interact. energy: 0.627 local terms energy: -115.341143 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -256.259406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259406 (E_RNA) where: Base-Base interactions energy: -166.466 where: short stacking energy: -71.161 Base-Backbone interact. energy: 0.609 local terms energy: -90.402993 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -236.111488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.111488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.111488 (E_RNA) where: Base-Base interactions energy: -145.268 where: short stacking energy: -62.657 Base-Backbone interact. energy: -0.010 local terms energy: -90.941564 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -567.705756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.705756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.705756 (E_RNA) where: Base-Base interactions energy: -405.642 where: short stacking energy: -164.733 Base-Backbone interact. energy: -0.002 local terms energy: -162.061872 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -49.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -554.307072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307072 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -154.409 Base-Backbone interact. energy: -0.003 local terms energy: -157.931854 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -49.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -543.779901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.779901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.779901 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -146.785 Base-Backbone interact. energy: -0.028 local terms energy: -165.442955 where: bonds (distance) C4'-P energy: -33.137 bonds (distance) P-C4' energy: -28.324 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -541.298231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.298231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298231 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -148.849 Base-Backbone interact. energy: -0.008 local terms energy: -155.532106 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -534.581865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.581865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.581865 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -141.627 Base-Backbone interact. energy: -0.000 local terms energy: -157.284244 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -46.786 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: 266 Temperature: 1.150000 Total energy: -515.578667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.578667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.578667 (E_RNA) where: Base-Base interactions energy: -383.048 where: short stacking energy: -145.848 Base-Backbone interact. energy: -0.243 local terms energy: -132.287648 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -28.007 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -42.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -531.457526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.457526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.457526 (E_RNA) where: Base-Base interactions energy: -385.458 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.691 local terms energy: -145.309030 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -47.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -418.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.199987 (E_RNA) where: Base-Base interactions energy: -293.926 where: short stacking energy: -117.082 Base-Backbone interact. energy: -2.757 local terms energy: -121.516038 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -29.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -244.244708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244708 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -58.651 Base-Backbone interact. energy: -0.429 local terms energy: -93.273019 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -3.555 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: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -240.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.772849 (E_RNA) where: Base-Base interactions energy: -152.911 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.391 local terms energy: -87.470753 where: bonds (distance) C4'-P energy: -24.511 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -568.729383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.729383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.729383 (E_RNA) where: Base-Base interactions energy: -403.241 where: short stacking energy: -164.993 Base-Backbone interact. energy: -0.002 local terms energy: -165.485990 where: bonds (distance) C4'-P energy: -29.111 bonds (distance) P-C4' energy: -30.532 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -24.226 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -560.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.802629 (E_RNA) where: Base-Base interactions energy: -407.496 where: short stacking energy: -165.647 Base-Backbone interact. energy: -0.280 local terms energy: -153.026040 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -541.846750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.846750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.846750 (E_RNA) where: Base-Base interactions energy: -387.886 where: short stacking energy: -150.984 Base-Backbone interact. energy: 3.331 local terms energy: -157.291184 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -44.949 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -547.184406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.184406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.184406 (E_RNA) where: Base-Base interactions energy: -393.257 where: short stacking energy: -150.997 Base-Backbone interact. energy: -0.003 local terms energy: -154.136880 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -47.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -557.521538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.521538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.521538 (E_RNA) where: Base-Base interactions energy: -400.658 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.004 local terms energy: -156.859380 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.042 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -46.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -522.563137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.563137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.563137 (E_RNA) where: Base-Base interactions energy: -379.287 where: short stacking energy: -147.065 Base-Backbone interact. energy: -0.006 local terms energy: -143.270035 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -31.713 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -46.302 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: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -526.261324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.261324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261324 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -154.694 Base-Backbone interact. energy: -0.106 local terms energy: -140.424941 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -359.178357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.178357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.178357 (E_RNA) where: Base-Base interactions energy: -257.430 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.537 local terms energy: -101.210879 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -5.114 tors. eta vs tors. theta energy: -21.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -265.539889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.539889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.539889 (E_RNA) where: Base-Base interactions energy: -164.678 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.750 local terms energy: -100.163280 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -9.412 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -251.024200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.024200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.024200 (E_RNA) where: Base-Base interactions energy: -152.779 where: short stacking energy: -61.241 Base-Backbone interact. energy: -1.365 local terms energy: -97.476811 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -575.751511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.751511 (E_RNA) where: Base-Base interactions energy: -405.419 where: short stacking energy: -164.704 Base-Backbone interact. energy: -0.044 local terms energy: -170.288482 where: bonds (distance) C4'-P energy: -31.292 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -51.411 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -565.196891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.196891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.196891 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.008 local terms energy: -164.898126 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -50.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -548.263406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.263406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.263406 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -152.538 Base-Backbone interact. energy: -0.002 local terms energy: -154.692015 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -47.824 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: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -532.912391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.912391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.912391 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -143.201 Base-Backbone interact. energy: 0.879 local terms energy: -151.968665 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -45.543 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: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -528.070827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.070827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.070827 (E_RNA) where: Base-Base interactions energy: -380.297 where: short stacking energy: -150.615 Base-Backbone interact. energy: -0.068 local terms energy: -147.706463 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -47.580 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -537.661472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.661472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.661472 (E_RNA) where: Base-Base interactions energy: -387.781 where: short stacking energy: -151.843 Base-Backbone interact. energy: -0.014 local terms energy: -149.866059 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -29.035 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -47.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -520.951091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.951091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.951091 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -154.268 Base-Backbone interact. energy: -0.002 local terms energy: -141.940832 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -379.306983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.306983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.306983 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -97.797 Base-Backbone interact. energy: -1.246 local terms energy: -115.589504 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -23.896 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: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -268.249245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.249245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.249245 (E_RNA) where: Base-Base interactions energy: -156.306 where: short stacking energy: -66.316 Base-Backbone interact. energy: -0.610 local terms energy: -111.332507 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -230.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.364347 (E_RNA) where: Base-Base interactions energy: -130.294 where: short stacking energy: -63.844 Base-Backbone interact. energy: -0.631 local terms energy: -99.439799 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -572.084701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.084701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.084701 (E_RNA) where: Base-Base interactions energy: -405.109 where: short stacking energy: -165.342 Base-Backbone interact. energy: -0.007 local terms energy: -166.968119 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -561.263620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.263620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.263620 (E_RNA) where: Base-Base interactions energy: -401.177 where: short stacking energy: -160.332 Base-Backbone interact. energy: -0.014 local terms energy: -160.072387 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -32.723 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -549.440125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.440125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.440125 (E_RNA) where: Base-Base interactions energy: -383.857 where: short stacking energy: -154.618 Base-Backbone interact. energy: -0.059 local terms energy: -165.524409 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.195 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -547.321080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.321080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.321080 (E_RNA) where: Base-Base interactions energy: -389.021 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.051 local terms energy: -158.249937 where: bonds (distance) C4'-P energy: -28.181 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -540.186018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.186018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.186018 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.012 local terms energy: -158.170482 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -47.517 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: 6, replica: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -523.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.813176 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -141.573 Base-Backbone interact. energy: -0.049 local terms energy: -146.606608 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -31.653 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -531.616628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.616628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.616628 (E_RNA) where: Base-Base interactions energy: -389.344 where: short stacking energy: -141.278 Base-Backbone interact. energy: -0.125 local terms energy: -142.147392 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -404.027032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.027032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.027032 (E_RNA) where: Base-Base interactions energy: -297.039 where: short stacking energy: -111.750 Base-Backbone interact. energy: 0.312 local terms energy: -108.292082 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -257.659489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.659489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.659489 (E_RNA) where: Base-Base interactions energy: -160.227 where: short stacking energy: -64.965 Base-Backbone interact. energy: -0.992 local terms energy: -96.440096 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -4.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -245.579953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.579953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.579953 (E_RNA) where: Base-Base interactions energy: -151.431 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.418 local terms energy: -93.730399 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -31.095 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -8.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -570.498065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.498065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.498065 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -164.715 Base-Backbone interact. energy: -0.629 local terms energy: -164.636561 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -35.407 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -51.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -559.284692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.284692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.284692 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.586 local terms energy: -158.292030 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -551.071745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.071745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.071745 (E_RNA) where: Base-Base interactions energy: -394.373 where: short stacking energy: -156.915 Base-Backbone interact. energy: -0.394 local terms energy: -156.305271 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.149 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -541.233209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.233209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.233209 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.299 local terms energy: -148.785830 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -45.087 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: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -540.789288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.789288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.789288 (E_RNA) where: Base-Base interactions energy: -390.031 where: short stacking energy: -158.270 Base-Backbone interact. energy: -0.192 local terms energy: -150.567089 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -48.229 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.407911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.407911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.407911 (E_RNA) where: Base-Base interactions energy: -382.373 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.004 local terms energy: -144.031508 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -48.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -508.491612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491612 (E_RNA) where: Base-Base interactions energy: -375.124 where: short stacking energy: -147.615 Base-Backbone interact. energy: -0.767 local terms energy: -133.600210 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -397.036795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.036795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.036795 (E_RNA) where: Base-Base interactions energy: -277.758 where: short stacking energy: -106.398 Base-Backbone interact. energy: -0.951 local terms energy: -118.327884 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -253.697781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.697781 (E_RNA) where: Base-Base interactions energy: -159.967 where: short stacking energy: -60.291 Base-Backbone interact. energy: -0.514 local terms energy: -93.216658 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -223.879309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.879309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.879309 (E_RNA) where: Base-Base interactions energy: -137.682 where: short stacking energy: -59.242 Base-Backbone interact. energy: -0.648 local terms energy: -85.548941 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -20.172 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: 5 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -578.004257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.004257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.004257 (E_RNA) where: Base-Base interactions energy: -408.633 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.136 local terms energy: -169.235479 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -562.168125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.168125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.168125 (E_RNA) where: Base-Base interactions energy: -402.055 where: short stacking energy: -160.797 Base-Backbone interact. energy: -0.123 local terms energy: -159.991042 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -566.006726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.006726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.006726 (E_RNA) where: Base-Base interactions energy: -403.581 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.001 local terms energy: -162.424233 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -542.730747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.730747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.730747 (E_RNA) where: Base-Base interactions energy: -392.632 where: short stacking energy: -154.580 Base-Backbone interact. energy: -0.001 local terms energy: -150.097738 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -46.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -534.696262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.696262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.696262 (E_RNA) where: Base-Base interactions energy: -383.888 where: short stacking energy: -153.350 Base-Backbone interact. energy: -0.027 local terms energy: -150.780936 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -46.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -528.317501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317501 (E_RNA) where: Base-Base interactions energy: -388.723 where: short stacking energy: -150.116 Base-Backbone interact. energy: -0.018 local terms energy: -139.576496 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -43.490 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -516.462602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.462602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.462602 (E_RNA) where: Base-Base interactions energy: -380.627 where: short stacking energy: -147.924 Base-Backbone interact. energy: -0.064 local terms energy: -135.771822 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -11.575 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -415.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.012575 (E_RNA) where: Base-Base interactions energy: -279.172 where: short stacking energy: -104.314 Base-Backbone interact. energy: 0.898 local terms energy: -136.738798 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -262.337115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.337115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.337115 (E_RNA) where: Base-Base interactions energy: -167.421 where: short stacking energy: -64.986 Base-Backbone interact. energy: 0.388 local terms energy: -96.526506 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -29.309 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -241.501397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501397 (E_RNA) where: Base-Base interactions energy: -153.907 where: short stacking energy: -61.125 Base-Backbone interact. energy: -0.626 local terms energy: -86.968772 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -10.824 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: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -565.014040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.014040 (E_RNA) where: Base-Base interactions energy: -399.149 where: short stacking energy: -162.785 Base-Backbone interact. energy: -0.003 local terms energy: -165.862795 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -35.536 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -560.395527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.395527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.395527 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -161.640 Base-Backbone interact. energy: -0.159 local terms energy: -161.196152 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -544.628478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.628478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.628478 (E_RNA) where: Base-Base interactions energy: -393.056 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.265 local terms energy: -151.575182 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -534.658460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.658460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.658460 (E_RNA) where: Base-Base interactions energy: -384.337 where: short stacking energy: -156.228 Base-Backbone interact. energy: -0.004 local terms energy: -150.317256 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -530.164836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164836 (E_RNA) where: Base-Base interactions energy: -386.374 where: short stacking energy: -157.881 Base-Backbone interact. energy: -0.006 local terms energy: -143.785321 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -537.745757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.745757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.745757 (E_RNA) where: Base-Base interactions energy: -383.098 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.647 local terms energy: -154.000374 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -522.210491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.210491 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -153.161 Base-Backbone interact. energy: -0.010 local terms energy: -145.779745 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -415.919800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.919800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.919800 (E_RNA) where: Base-Base interactions energy: -289.916 where: short stacking energy: -105.755 Base-Backbone interact. energy: -0.333 local terms energy: -125.670622 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -266.716999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.716999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.716999 (E_RNA) where: Base-Base interactions energy: -168.201 where: short stacking energy: -71.285 Base-Backbone interact. energy: 0.996 local terms energy: -100.864868 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -245.237520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.237520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.237520 (E_RNA) where: Base-Base interactions energy: -133.082 where: short stacking energy: -56.763 Base-Backbone interact. energy: 1.549 local terms energy: -113.704567 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -8.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -562.748026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.748026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.748026 (E_RNA) where: Base-Base interactions energy: -400.825 where: short stacking energy: -161.206 Base-Backbone interact. energy: -0.008 local terms energy: -161.914893 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -548.050847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.050847 (E_RNA) where: Base-Base interactions energy: -387.397 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.004 local terms energy: -160.649943 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.600 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -556.929832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.929832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.929832 (E_RNA) where: Base-Base interactions energy: -398.638 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.365 local terms energy: -157.926591 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -30.562 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -545.095779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.095779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.095779 (E_RNA) where: Base-Base interactions energy: -392.382 where: short stacking energy: -155.228 Base-Backbone interact. energy: -0.027 local terms energy: -152.686993 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -33.913 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -539.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.172321 (E_RNA) where: Base-Base interactions energy: -380.246 where: short stacking energy: -148.546 Base-Backbone interact. energy: 0.361 local terms energy: -159.286823 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -46.678 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: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -524.913532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.913532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.913532 (E_RNA) where: Base-Base interactions energy: -374.062 where: short stacking energy: -146.330 Base-Backbone interact. energy: -0.116 local terms energy: -150.735128 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -45.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -528.550761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.550761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.550761 (E_RNA) where: Base-Base interactions energy: -373.951 where: short stacking energy: -143.585 Base-Backbone interact. energy: -0.001 local terms energy: -154.599247 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -431.423662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.423662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.423662 (E_RNA) where: Base-Base interactions energy: -317.071 where: short stacking energy: -124.342 Base-Backbone interact. energy: 4.088 local terms energy: -120.005616 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -256.710026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.710026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.710026 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -65.106 Base-Backbone interact. energy: 0.417 local terms energy: -106.986512 where: bonds (distance) C4'-P energy: -29.873 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -6.590 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: 273 Temperature: 1.350000 Total energy: -259.769934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.769934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.769934 (E_RNA) where: Base-Base interactions energy: -172.884 where: short stacking energy: -76.009 Base-Backbone interact. energy: 2.714 local terms energy: -89.599800 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -559.879585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.879585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.879585 (E_RNA) where: Base-Base interactions energy: -399.455 where: short stacking energy: -159.592 Base-Backbone interact. energy: -0.001 local terms energy: -160.423820 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -48.481 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: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -559.629749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.629749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.629749 (E_RNA) where: Base-Base interactions energy: -396.105 where: short stacking energy: -150.378 Base-Backbone interact. energy: -0.742 local terms energy: -162.782786 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -34.028 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -25.041 tors. eta vs tors. theta energy: -44.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -552.418950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.418950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.418950 (E_RNA) where: Base-Base interactions energy: -392.102 where: short stacking energy: -151.076 Base-Backbone interact. energy: -0.002 local terms energy: -160.314357 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -28.063 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -541.243950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.243950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.243950 (E_RNA) where: Base-Base interactions energy: -392.121 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.109 local terms energy: -149.013092 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -31.915 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -536.034496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.034496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.034496 (E_RNA) where: Base-Base interactions energy: -378.020 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.267 local terms energy: -157.747934 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -35.724 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -524.601994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.601994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.601994 (E_RNA) where: Base-Base interactions energy: -379.570 where: short stacking energy: -145.802 Base-Backbone interact. energy: -0.002 local terms energy: -145.535120 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -42.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -530.967583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.967583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.967583 (E_RNA) where: Base-Base interactions energy: -387.662 where: short stacking energy: -153.000 Base-Backbone interact. energy: -0.019 local terms energy: -143.286640 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -451.327568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.327568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.327568 (E_RNA) where: Base-Base interactions energy: -320.077 where: short stacking energy: -125.029 Base-Backbone interact. energy: -0.356 local terms energy: -130.894550 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -30.857 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -237.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165587 (E_RNA) where: Base-Base interactions energy: -139.672 where: short stacking energy: -66.016 Base-Backbone interact. energy: -0.114 local terms energy: -97.379778 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -5.641 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -240.687739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.687739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.687739 (E_RNA) where: Base-Base interactions energy: -139.841 where: short stacking energy: -65.193 Base-Backbone interact. energy: 0.636 local terms energy: -101.482736 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -572.768497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.768497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.768497 (E_RNA) where: Base-Base interactions energy: -410.175 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.007 local terms energy: -162.586995 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -49.905 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: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -553.800587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.800587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.800587 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.001 local terms energy: -155.384760 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -46.959 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -561.501738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.501738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.501738 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -159.025 Base-Backbone interact. energy: -0.003 local terms energy: -166.217260 where: bonds (distance) C4'-P energy: -28.085 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.644 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -556.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.264308 (E_RNA) where: Base-Base interactions energy: -398.143 where: short stacking energy: -161.658 Base-Backbone interact. energy: -0.001 local terms energy: -158.120187 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -31.915 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -48.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -537.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.923916 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -145.755 Base-Backbone interact. energy: 0.138 local terms energy: -160.513738 where: bonds (distance) C4'-P energy: -30.872 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -46.927 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: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -531.029825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.029825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.029825 (E_RNA) where: Base-Base interactions energy: -381.083 where: short stacking energy: -147.530 Base-Backbone interact. energy: -0.002 local terms energy: -149.945362 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -518.305107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.305107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.305107 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -144.822 Base-Backbone interact. energy: -0.029 local terms energy: -144.782950 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -44.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -432.388932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.388932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.388932 (E_RNA) where: Base-Base interactions energy: -308.560 where: short stacking energy: -117.320 Base-Backbone interact. energy: 0.009 local terms energy: -123.838563 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -257.349361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.349361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.349361 (E_RNA) where: Base-Base interactions energy: -162.027 where: short stacking energy: -72.745 Base-Backbone interact. energy: -0.712 local terms energy: -94.610706 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -247.273833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.273833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.273833 (E_RNA) where: Base-Base interactions energy: -161.305 where: short stacking energy: -68.628 Base-Backbone interact. energy: -1.236 local terms energy: -84.732344 where: bonds (distance) C4'-P energy: -23.537 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -573.656296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.656296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.656296 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -163.930 Base-Backbone interact. energy: -0.003 local terms energy: -168.101153 where: bonds (distance) C4'-P energy: -29.833 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -50.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -558.506212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.506212 (E_RNA) where: Base-Base interactions energy: -406.446 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -152.059015 where: bonds (distance) C4'-P energy: -26.266 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -549.733547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.733547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.733547 (E_RNA) where: Base-Base interactions energy: -391.555 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.041 local terms energy: -158.137141 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -547.982494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.982494 (E_RNA) where: Base-Base interactions energy: -396.940 where: short stacking energy: -158.739 Base-Backbone interact. energy: -0.001 local terms energy: -151.041199 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -24.053 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -535.447205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447205 (E_RNA) where: Base-Base interactions energy: -388.367 where: short stacking energy: -151.916 Base-Backbone interact. energy: -0.008 local terms energy: -147.072796 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -529.023754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.023754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.023754 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -150.872 Base-Backbone interact. energy: -0.004 local terms energy: -147.504934 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -510.975686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.975686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.975686 (E_RNA) where: Base-Base interactions energy: -375.804 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.022 local terms energy: -135.149941 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -443.514686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.514686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.514686 (E_RNA) where: Base-Base interactions energy: -327.033 where: short stacking energy: -118.654 Base-Backbone interact. energy: -0.707 local terms energy: -115.774677 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -32.624 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -249.030696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.030696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.030696 (E_RNA) where: Base-Base interactions energy: -162.491 where: short stacking energy: -71.699 Base-Backbone interact. energy: -0.441 local terms energy: -86.343964 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -17.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -245.533802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.533802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.533802 (E_RNA) where: Base-Base interactions energy: -143.016 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.264 local terms energy: -102.782002 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -4.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -568.157467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.157467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.157467 (E_RNA) where: Base-Base interactions energy: -398.768 where: short stacking energy: -154.901 Base-Backbone interact. energy: 1.471 local terms energy: -170.860795 where: bonds (distance) C4'-P energy: -29.191 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -571.310292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.310292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.310292 (E_RNA) where: Base-Base interactions energy: -403.438 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.001 local terms energy: -167.871934 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -25.574 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -555.549311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.549311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.549311 (E_RNA) where: Base-Base interactions energy: -396.695 where: short stacking energy: -159.397 Base-Backbone interact. energy: -0.012 local terms energy: -158.841911 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -544.523220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.523220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.523220 (E_RNA) where: Base-Base interactions energy: -391.799 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.001 local terms energy: -152.723680 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -47.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -536.125066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.125066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.125066 (E_RNA) where: Base-Base interactions energy: -382.513 where: short stacking energy: -152.106 Base-Backbone interact. energy: -0.006 local terms energy: -154.287868 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -529.808509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808509 (E_RNA) where: Base-Base interactions energy: -380.696 where: short stacking energy: -145.917 Base-Backbone interact. energy: -0.575 local terms energy: -148.537804 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -48.281 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -524.638438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.638438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.638438 (E_RNA) where: Base-Base interactions energy: -376.277 where: short stacking energy: -143.338 Base-Backbone interact. energy: -0.004 local terms energy: -148.668325 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -28.895 flat angles P-C4'-P energy: -25.577 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -435.456773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.456773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.456773 (E_RNA) where: Base-Base interactions energy: -320.759 where: short stacking energy: -123.182 Base-Backbone interact. energy: -0.251 local terms energy: -114.446993 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -35.673 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: 277 Temperature: 1.300000 Total energy: -275.619998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.619998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.619998 (E_RNA) where: Base-Base interactions energy: -174.954 where: short stacking energy: -76.432 Base-Backbone interact. energy: -1.160 local terms energy: -99.506440 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -10.214 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: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -220.980479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.980479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.980479 (E_RNA) where: Base-Base interactions energy: -128.214 where: short stacking energy: -50.733 Base-Backbone interact. energy: -0.569 local terms energy: -92.197562 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -562.777508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.777508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.777508 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.214782 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.729 tors. eta vs tors. theta energy: -47.530 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: 278 Temperature: 0.950000 Total energy: -565.937028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.937028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.937028 (E_RNA) where: Base-Base interactions energy: -402.048 where: short stacking energy: -160.632 Base-Backbone interact. energy: -0.003 local terms energy: -163.885644 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -53.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -546.390883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.390883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.390883 (E_RNA) where: Base-Base interactions energy: -393.843 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.813 local terms energy: -151.734633 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -45.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -543.456247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.456247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.456247 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -146.980 Base-Backbone interact. energy: -0.180 local terms energy: -155.113787 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -539.788755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.788755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.788755 (E_RNA) where: Base-Base interactions energy: -389.850 where: short stacking energy: -156.292 Base-Backbone interact. energy: -0.250 local terms energy: -151.239353 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -44.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -527.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.303936 (E_RNA) where: Base-Base interactions energy: -384.222 where: short stacking energy: -154.556 Base-Backbone interact. energy: -0.002 local terms energy: -143.079180 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -50.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -524.995912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.995912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.995912 (E_RNA) where: Base-Base interactions energy: -381.691 where: short stacking energy: -150.093 Base-Backbone interact. energy: -0.005 local terms energy: -143.299574 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -47.286 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: 4 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -439.638223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.638223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.638223 (E_RNA) where: Base-Base interactions energy: -321.905 where: short stacking energy: -116.509 Base-Backbone interact. energy: -1.340 local terms energy: -116.393270 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -314.086521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.086521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.086521 (E_RNA) where: Base-Base interactions energy: -208.396 where: short stacking energy: -87.199 Base-Backbone interact. energy: -0.642 local terms energy: -105.047698 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -192.632534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.632534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.632534 (E_RNA) where: Base-Base interactions energy: -94.553 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.720 local terms energy: -97.359490 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -33.106 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -574.668509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.668509 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -158.678 Base-Backbone interact. energy: -0.003 local terms energy: -169.818329 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -561.362515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.362515 (E_RNA) where: Base-Base interactions energy: -405.152 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.002 local terms energy: -156.208818 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -28.016 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -548.751502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.751502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.751502 (E_RNA) where: Base-Base interactions energy: -395.509 where: short stacking energy: -156.773 Base-Backbone interact. energy: -0.044 local terms energy: -153.198936 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -30.747 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -47.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -549.439867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.439867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.439867 (E_RNA) where: Base-Base interactions energy: -395.529 where: short stacking energy: -159.104 Base-Backbone interact. energy: -0.005 local terms energy: -153.905674 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -540.757140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757140 (E_RNA) where: Base-Base interactions energy: -388.617 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.009 local terms energy: -152.131295 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -43.822 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -532.670656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.670656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.670656 (E_RNA) where: Base-Base interactions energy: -382.918 where: short stacking energy: -154.660 Base-Backbone interact. energy: -0.009 local terms energy: -150.679490 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -34.155 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -515.376644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376644 (E_RNA) where: Base-Base interactions energy: -376.801 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.001 local terms energy: -138.574453 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -45.909 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: 4 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -464.272391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.272391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.272391 (E_RNA) where: Base-Base interactions energy: -341.403 where: short stacking energy: -119.210 Base-Backbone interact. energy: -1.146 local terms energy: -121.722920 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -320.463300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.463300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.463300 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -71.970 Base-Backbone interact. energy: 0.436 local terms energy: -117.011927 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -26.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -246.248135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.248135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.248135 (E_RNA) where: Base-Base interactions energy: -151.341 where: short stacking energy: -82.864 Base-Backbone interact. energy: 0.859 local terms energy: -102.117792 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -566.829676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.829676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.829676 (E_RNA) where: Base-Base interactions energy: -401.286 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.009 local terms energy: -165.535245 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -50.251 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: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -564.414817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.414817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.414817 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -161.449 Base-Backbone interact. energy: -0.003 local terms energy: -163.694638 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -51.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -555.981928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.981928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.981928 (E_RNA) where: Base-Base interactions energy: -399.934 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.290 local terms energy: -155.758419 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -544.011882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011882 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -148.944 Base-Backbone interact. energy: -0.000 local terms energy: -157.937298 where: bonds (distance) C4'-P energy: -29.719 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -538.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.149582 (E_RNA) where: Base-Base interactions energy: -396.807 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.752 local terms energy: -140.590503 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -511.649455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.649455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.649455 (E_RNA) where: Base-Base interactions energy: -368.117 where: short stacking energy: -141.091 Base-Backbone interact. energy: -0.017 local terms energy: -143.899714 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -519.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.309726 (E_RNA) where: Base-Base interactions energy: -377.830 where: short stacking energy: -148.951 Base-Backbone interact. energy: -0.002 local terms energy: -141.477850 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -50.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -445.236800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.236800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.236800 (E_RNA) where: Base-Base interactions energy: -325.752 where: short stacking energy: -120.894 Base-Backbone interact. energy: 0.296 local terms energy: -120.155985 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -15.167 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: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -331.809055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.809055 (E_RNA) where: Base-Base interactions energy: -223.469 where: short stacking energy: -98.122 Base-Backbone interact. energy: -0.639 local terms energy: -107.701196 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -22.803 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: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -235.983527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.983527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.983527 (E_RNA) where: Base-Base interactions energy: -140.759 where: short stacking energy: -58.499 Base-Backbone interact. energy: -1.244 local terms energy: -95.865939 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -4.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -567.450705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.450705 (E_RNA) where: Base-Base interactions energy: -400.720 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.003 local terms energy: -166.728109 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -558.039545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.039545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.039545 (E_RNA) where: Base-Base interactions energy: -394.023 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.638 local terms energy: -163.378775 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -30.229 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -551.172495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.172495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172495 (E_RNA) where: Base-Base interactions energy: -395.304 where: short stacking energy: -155.558 Base-Backbone interact. energy: -0.294 local terms energy: -155.575177 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -25.437 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: 4, replica: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -543.734239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.734239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.734239 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -147.588 Base-Backbone interact. energy: -0.575 local terms energy: -155.532439 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.647 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -46.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -540.845890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.845890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.845890 (E_RNA) where: Base-Base interactions energy: -388.432 where: short stacking energy: -154.420 Base-Backbone interact. energy: -0.044 local terms energy: -152.369873 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -19.735 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.984781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.984781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.984781 (E_RNA) where: Base-Base interactions energy: -384.961 where: short stacking energy: -152.302 Base-Backbone interact. energy: -0.027 local terms energy: -147.996683 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -503.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.744859 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -140.693 Base-Backbone interact. energy: -0.078 local terms energy: -145.816916 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -29.317 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -42.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -435.160891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.160891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.160891 (E_RNA) where: Base-Base interactions energy: -315.021 where: short stacking energy: -124.194 Base-Backbone interact. energy: -0.720 local terms energy: -119.560124 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -24.494 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -31.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -316.425553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.425553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.425553 (E_RNA) where: Base-Base interactions energy: -201.093 where: short stacking energy: -80.036 Base-Backbone interact. energy: -0.151 local terms energy: -115.181404 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -17.904 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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -222.119748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.119748 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -59.266 Base-Backbone interact. energy: -0.995 local terms energy: -84.550804 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: 2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.220 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -562.392368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.392368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392368 (E_RNA) where: Base-Base interactions energy: -402.963 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.003 local terms energy: -159.425938 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -48.355 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: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -556.802613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.802613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.802613 (E_RNA) where: Base-Base interactions energy: -395.288 where: short stacking energy: -156.110 Base-Backbone interact. energy: -0.005 local terms energy: -161.509897 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -544.611595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.611595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.611595 (E_RNA) where: Base-Base interactions energy: -388.195 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.290 local terms energy: -156.125996 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -46.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -534.102453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.102453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.102453 (E_RNA) where: Base-Base interactions energy: -383.103 where: short stacking energy: -147.069 Base-Backbone interact. energy: -0.009 local terms energy: -150.990412 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -535.020214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.020214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.020214 (E_RNA) where: Base-Base interactions energy: -382.221 where: short stacking energy: -145.193 Base-Backbone interact. energy: -0.004 local terms energy: -152.795281 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -29.894 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -43.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -525.598664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.598664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.598664 (E_RNA) where: Base-Base interactions energy: -374.945 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.017 local terms energy: -151.319144 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -518.234717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.234717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234717 (E_RNA) where: Base-Base interactions energy: -366.949 where: short stacking energy: -145.635 Base-Backbone interact. energy: -0.175 local terms energy: -151.110515 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -420.737314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.737314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.737314 (E_RNA) where: Base-Base interactions energy: -295.767 where: short stacking energy: -118.093 Base-Backbone interact. energy: 0.431 local terms energy: -125.561533 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -324.052908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052908 (E_RNA) where: Base-Base interactions energy: -217.927 where: short stacking energy: -88.091 Base-Backbone interact. energy: 1.212 local terms energy: -107.337297 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -24.555 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: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -209.893807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.893807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.893807 (E_RNA) where: Base-Base interactions energy: -128.369 where: short stacking energy: -58.092 Base-Backbone interact. energy: -0.723 local terms energy: -80.801791 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -570.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631039 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -164.582 Base-Backbone interact. energy: -0.001 local terms energy: -160.175022 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -23.712 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: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -558.870908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.870908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870908 (E_RNA) where: Base-Base interactions energy: -403.716 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.347 local terms energy: -154.808165 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -552.881427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.881427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.881427 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -149.094 Base-Backbone interact. energy: -0.130 local terms energy: -155.843829 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -521.249195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.249195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.249195 (E_RNA) where: Base-Base interactions energy: -378.270 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.032 local terms energy: -142.947250 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -526.133072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.133072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.133072 (E_RNA) where: Base-Base interactions energy: -382.329 where: short stacking energy: -146.549 Base-Backbone interact. energy: -0.005 local terms energy: -143.799130 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -26.345 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -47.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -521.489193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.489193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.489193 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -138.780 Base-Backbone interact. energy: -0.012 local terms energy: -154.708581 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.834 flat angles C4'-P-C4' energy: -31.482 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -509.122539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.122539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.122539 (E_RNA) where: Base-Base interactions energy: -372.937 where: short stacking energy: -136.011 Base-Backbone interact. energy: -0.080 local terms energy: -136.483291 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -43.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -424.499381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.499381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.499381 (E_RNA) where: Base-Base interactions energy: -297.281 where: short stacking energy: -115.826 Base-Backbone interact. energy: 0.502 local terms energy: -128.544337 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -359.739885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.739885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.739885 (E_RNA) where: Base-Base interactions energy: -245.442 where: short stacking energy: -99.423 Base-Backbone interact. energy: -0.183 local terms energy: -114.114930 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -29.986 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: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -227.065994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.065994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.065994 (E_RNA) where: Base-Base interactions energy: -133.636 where: short stacking energy: -70.692 Base-Backbone interact. energy: -0.108 local terms energy: -93.322590 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -564.422581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.422581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.422581 (E_RNA) where: Base-Base interactions energy: -406.167 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.030 local terms energy: -158.224947 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.168 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -567.886027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.886027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.886027 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -162.138 Base-Backbone interact. energy: 0.581 local terms energy: -160.392329 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -49.916 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: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -548.843651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.843651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.843651 (E_RNA) where: Base-Base interactions energy: -384.255 where: short stacking energy: -153.071 Base-Backbone interact. energy: -0.028 local terms energy: -164.561464 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -544.194607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.194607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.194607 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.354 local terms energy: -154.459234 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -26.248 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -47.406 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: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -540.441124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.441124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441124 (E_RNA) where: Base-Base interactions energy: -385.235 where: short stacking energy: -156.669 Base-Backbone interact. energy: -0.013 local terms energy: -155.193231 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -48.711 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: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -535.099620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.099620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.099620 (E_RNA) where: Base-Base interactions energy: -380.164 where: short stacking energy: -148.096 Base-Backbone interact. energy: -0.003 local terms energy: -155.080087 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -45.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -495.699894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.699894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.699894 (E_RNA) where: Base-Base interactions energy: -366.530 where: short stacking energy: -139.342 Base-Backbone interact. energy: -0.042 local terms energy: -129.128427 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -44.613 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: 8, replica: 4 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -409.816825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.816825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.816825 (E_RNA) where: Base-Base interactions energy: -297.170 where: short stacking energy: -111.487 Base-Backbone interact. energy: -1.706 local terms energy: -113.303703 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -19.130 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -24.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -372.505464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.505464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.505464 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -110.808 Base-Backbone interact. energy: -0.210 local terms energy: -116.231755 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -229.863380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.863380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.863380 (E_RNA) where: Base-Base interactions energy: -136.507 where: short stacking energy: -55.586 Base-Backbone interact. energy: 0.111 local terms energy: -93.468073 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -567.580214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.580214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580214 (E_RNA) where: Base-Base interactions energy: -404.686 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.001 local terms energy: -162.892966 where: bonds (distance) C4'-P energy: -30.159 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -561.225675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.225675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.225675 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.292 local terms energy: -166.019189 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -24.937 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -544.991856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.991856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.991856 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.041 local terms energy: -149.848966 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -24.024 tors. eta vs tors. theta energy: -47.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -539.692292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.692292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.692292 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.046 local terms energy: -144.080366 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -48.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -537.623875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.623875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.623875 (E_RNA) where: Base-Base interactions energy: -390.700 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.273 local terms energy: -146.650647 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -44.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -512.496534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.496534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.496534 (E_RNA) where: Base-Base interactions energy: -374.513 where: short stacking energy: -139.119 Base-Backbone interact. energy: -0.020 local terms energy: -137.963046 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -518.198888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198888 (E_RNA) where: Base-Base interactions energy: -370.697 where: short stacking energy: -131.278 Base-Backbone interact. energy: -0.002 local terms energy: -147.559489 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -373.001524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.001524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.001524 (E_RNA) where: Base-Base interactions energy: -261.317 where: short stacking energy: -100.757 Base-Backbone interact. energy: -0.211 local terms energy: -111.843848 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -422.155240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.155240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.155240 (E_RNA) where: Base-Base interactions energy: -304.107 where: short stacking energy: -109.438 Base-Backbone interact. energy: -1.007 local terms energy: -117.042004 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -26.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -251.678150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.678150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.678150 (E_RNA) where: Base-Base interactions energy: -153.167 where: short stacking energy: -55.620 Base-Backbone interact. energy: 1.471 local terms energy: -99.981381 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -5.901 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: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -567.493169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.493169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493169 (E_RNA) where: Base-Base interactions energy: -405.626 where: short stacking energy: -160.639 Base-Backbone interact. energy: -0.005 local terms energy: -161.862864 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.299 flat angles P-C4'-P energy: -26.338 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -557.699657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.699657 (E_RNA) where: Base-Base interactions energy: -398.129 where: short stacking energy: -153.734 Base-Backbone interact. energy: -0.001 local terms energy: -159.569929 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -47.575 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: 3, replica: 5 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -544.345615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.345615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.345615 (E_RNA) where: Base-Base interactions energy: -397.780 where: short stacking energy: -153.822 Base-Backbone interact. energy: -0.470 local terms energy: -146.094794 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -548.548566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.548566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.548566 (E_RNA) where: Base-Base interactions energy: -392.844 where: short stacking energy: -158.180 Base-Backbone interact. energy: -0.007 local terms energy: -156.239129 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -528.005775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.005775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.005775 (E_RNA) where: Base-Base interactions energy: -383.974 where: short stacking energy: -148.438 Base-Backbone interact. energy: -0.217 local terms energy: -143.814028 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -45.957 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: 286 Temperature: 1.150000 Total energy: -486.151675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.151675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.151675 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -140.401 Base-Backbone interact. energy: -0.176 local terms energy: -121.135022 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -525.345748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.345748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.345748 (E_RNA) where: Base-Base interactions energy: -375.525 where: short stacking energy: -141.468 Base-Backbone interact. energy: -0.257 local terms energy: -150.188071 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -396.302991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.302991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.302991 (E_RNA) where: Base-Base interactions energy: -276.938 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.543 local terms energy: -118.822038 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -271.623222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.623222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.623222 (E_RNA) where: Base-Base interactions energy: -169.045 where: short stacking energy: -81.374 Base-Backbone interact. energy: -0.255 local terms energy: -102.323479 where: bonds (distance) C4'-P energy: -23.943 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -433.140155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.140155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.140155 (E_RNA) where: Base-Base interactions energy: -313.782 where: short stacking energy: -117.000 Base-Backbone interact. energy: -0.873 local terms energy: -119.801729 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -32.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -566.723860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723860 (E_RNA) where: Base-Base interactions energy: -409.547 where: short stacking energy: -162.350 Base-Backbone interact. energy: -0.000 local terms energy: -157.177091 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -49.049 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: 2, replica: 5 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -549.860634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.860634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.860634 (E_RNA) where: Base-Base interactions energy: -391.269 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.017 local terms energy: -158.574737 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.116 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: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -550.370920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370920 (E_RNA) where: Base-Base interactions energy: -396.797 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.006 local terms energy: -153.568391 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -47.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -536.231860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.231860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.231860 (E_RNA) where: Base-Base interactions energy: -383.441 where: short stacking energy: -146.435 Base-Backbone interact. energy: -0.001 local terms energy: -152.789826 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -43.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -536.928909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.928909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.928909 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -145.588 Base-Backbone interact. energy: -0.040 local terms energy: -157.437574 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -520.963059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.963059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963059 (E_RNA) where: Base-Base interactions energy: -368.493 where: short stacking energy: -139.131 Base-Backbone interact. energy: -0.366 local terms energy: -152.104185 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -44.065 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: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -502.820153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.820153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.820153 (E_RNA) where: Base-Base interactions energy: -380.274 where: short stacking energy: -148.536 Base-Backbone interact. energy: -0.175 local terms energy: -122.370494 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -42.466 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -392.583231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.583231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.583231 (E_RNA) where: Base-Base interactions energy: -266.386 where: short stacking energy: -115.419 Base-Backbone interact. energy: -0.163 local terms energy: -126.034026 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -244.019978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.019978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.019978 (E_RNA) where: Base-Base interactions energy: -153.271 where: short stacking energy: -74.445 Base-Backbone interact. energy: -0.018 local terms energy: -90.731333 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -10.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -389.258057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.258057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.258057 (E_RNA) where: Base-Base interactions energy: -278.244 where: short stacking energy: -97.311 Base-Backbone interact. energy: -1.566 local terms energy: -109.447894 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -28.260 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -576.823500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.823500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.823500 (E_RNA) where: Base-Base interactions energy: -408.248 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.003 local terms energy: -168.573035 where: bonds (distance) C4'-P energy: -32.742 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -552.416722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.416722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.416722 (E_RNA) where: Base-Base interactions energy: -394.448 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.007 local terms energy: -157.961819 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -23.548 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -540.644477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.644477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.644477 (E_RNA) where: Base-Base interactions energy: -387.244 where: short stacking energy: -152.778 Base-Backbone interact. energy: -0.243 local terms energy: -153.157794 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.917 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -553.463282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.463282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.463282 (E_RNA) where: Base-Base interactions energy: -394.122 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.001 local terms energy: -159.340473 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -30.296 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -47.141 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: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -540.242841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.242841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.242841 (E_RNA) where: Base-Base interactions energy: -388.972 where: short stacking energy: -155.463 Base-Backbone interact. energy: -0.126 local terms energy: -151.800524 where: bonds (distance) C4'-P energy: -28.742 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -44.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -534.123018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.123018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.123018 (E_RNA) where: Base-Base interactions energy: -378.757 where: short stacking energy: -154.041 Base-Backbone interact. energy: -0.013 local terms energy: -155.352949 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -487.350743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.350743 (E_RNA) where: Base-Base interactions energy: -351.858 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.414 local terms energy: -135.605700 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -378.719866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.719866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.719866 (E_RNA) where: Base-Base interactions energy: -260.865 where: short stacking energy: -93.469 Base-Backbone interact. energy: -0.658 local terms energy: -117.195988 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -27.346 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: 4 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -398.906756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.906756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.906756 (E_RNA) where: Base-Base interactions energy: -280.952 where: short stacking energy: -104.992 Base-Backbone interact. energy: -0.794 local terms energy: -117.187659 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -24.083 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -226.037300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.037300 (E_RNA) where: Base-Base interactions energy: -128.751 where: short stacking energy: -66.091 Base-Backbone interact. energy: -0.241 local terms energy: -97.045310 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -567.718632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718632 (E_RNA) where: Base-Base interactions energy: -406.255 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.003 local terms energy: -161.460284 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -548.498121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.498121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.498121 (E_RNA) where: Base-Base interactions energy: -396.166 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.003 local terms energy: -152.329445 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -547.809631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.809631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.809631 (E_RNA) where: Base-Base interactions energy: -399.557 where: short stacking energy: -157.277 Base-Backbone interact. energy: 0.302 local terms energy: -148.554810 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.661 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -541.944679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.944679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.944679 (E_RNA) where: Base-Base interactions energy: -390.954 where: short stacking energy: -154.644 Base-Backbone interact. energy: -0.003 local terms energy: -151.327128 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -29.194 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -540.831298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.831298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.831298 (E_RNA) where: Base-Base interactions energy: -381.964 where: short stacking energy: -152.997 Base-Backbone interact. energy: -0.001 local terms energy: -161.084386 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -50.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -531.923885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.923885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.923885 (E_RNA) where: Base-Base interactions energy: -381.004 where: short stacking energy: -142.078 Base-Backbone interact. energy: -0.663 local terms energy: -150.256817 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -44.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -465.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971354 (E_RNA) where: Base-Base interactions energy: -330.839 where: short stacking energy: -125.326 Base-Backbone interact. energy: -0.013 local terms energy: -135.119295 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.531 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -38.260 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: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -409.706248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.706248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.706248 (E_RNA) where: Base-Base interactions energy: -286.064 where: short stacking energy: -112.715 Base-Backbone interact. energy: -0.024 local terms energy: -123.617640 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.102 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: 4 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -374.086978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.086978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.086978 (E_RNA) where: Base-Base interactions energy: -275.584 where: short stacking energy: -100.832 Base-Backbone interact. energy: 0.608 local terms energy: -99.111428 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -22.683 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: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -216.919479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.919479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.919479 (E_RNA) where: Base-Base interactions energy: -135.321 where: short stacking energy: -57.355 Base-Backbone interact. energy: -2.582 local terms energy: -79.016422 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -550.156219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.156219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.156219 (E_RNA) where: Base-Base interactions energy: -402.808 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.005 local terms energy: -147.343274 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -553.125572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.125572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125572 (E_RNA) where: Base-Base interactions energy: -401.545 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.001 local terms energy: -151.580119 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -547.103691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.103691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.103691 (E_RNA) where: Base-Base interactions energy: -384.217 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.015 local terms energy: -162.870902 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -533.140646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.140646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.140646 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.638 local terms energy: -146.394932 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -45.351 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: 290 Temperature: 1.100000 Total energy: -535.002793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.002793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.002793 (E_RNA) where: Base-Base interactions energy: -383.170 where: short stacking energy: -145.403 Base-Backbone interact. energy: -0.330 local terms energy: -152.789714 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -45.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -520.368680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.368680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.368680 (E_RNA) where: Base-Base interactions energy: -379.167 where: short stacking energy: -152.766 Base-Backbone interact. energy: -0.044 local terms energy: -141.157541 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -46.592 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: 7, replica: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -467.340414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.340414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.340414 (E_RNA) where: Base-Base interactions energy: -338.829 where: short stacking energy: -127.325 Base-Backbone interact. energy: -0.259 local terms energy: -128.252187 where: bonds (distance) C4'-P energy: -28.693 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -444.003840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.003840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.003840 (E_RNA) where: Base-Base interactions energy: -312.603 where: short stacking energy: -134.641 Base-Backbone interact. energy: -0.175 local terms energy: -131.226288 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -38.183 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: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -372.411329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.411329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.411329 (E_RNA) where: Base-Base interactions energy: -266.807 where: short stacking energy: -100.900 Base-Backbone interact. energy: -1.138 local terms energy: -105.048367 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -25.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -222.578250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.578250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.578250 (E_RNA) where: Base-Base interactions energy: -133.241 where: short stacking energy: -60.582 Base-Backbone interact. energy: -0.857 local terms energy: -88.480360 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -545.065057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.065057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.065057 (E_RNA) where: Base-Base interactions energy: -395.362 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.004 local terms energy: -151.013953 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -47.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -562.114481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.114481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.114481 (E_RNA) where: Base-Base interactions energy: -398.007 where: short stacking energy: -160.065 Base-Backbone interact. energy: -0.000 local terms energy: -166.077179 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -551.527360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.527360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.527360 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -150.285 Base-Backbone interact. energy: -0.092 local terms energy: -157.987965 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -550.919715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.919715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.919715 (E_RNA) where: Base-Base interactions energy: -389.602 where: short stacking energy: -147.593 Base-Backbone interact. energy: -0.064 local terms energy: -161.254080 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -47.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -531.829501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.829501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.829501 (E_RNA) where: Base-Base interactions energy: -381.242 where: short stacking energy: -147.892 Base-Backbone interact. energy: -0.005 local terms energy: -150.582559 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -44.856 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: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -533.542582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.542582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542582 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -143.190 Base-Backbone interact. energy: 0.504 local terms energy: -153.072185 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -45.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -480.532878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.532878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.532878 (E_RNA) where: Base-Base interactions energy: -346.834 where: short stacking energy: -133.344 Base-Backbone interact. energy: -0.035 local terms energy: -133.923705 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -41.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -447.655844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.655844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.655844 (E_RNA) where: Base-Base interactions energy: -324.504 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.034 local terms energy: -123.117941 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -29.236 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -368.008493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.008493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.008493 (E_RNA) where: Base-Base interactions energy: -254.445 where: short stacking energy: -90.130 Base-Backbone interact. energy: -0.774 local terms energy: -112.789467 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -245.575704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.575704 (E_RNA) where: Base-Base interactions energy: -140.211 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.290 local terms energy: -105.074410 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -24.661 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -568.678240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678240 (E_RNA) where: Base-Base interactions energy: -400.586 where: short stacking energy: -152.477 Base-Backbone interact. energy: -0.084 local terms energy: -168.070933 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -548.002635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.002635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.002635 (E_RNA) where: Base-Base interactions energy: -380.977 where: short stacking energy: -148.376 Base-Backbone interact. energy: -0.004 local terms energy: -167.021645 where: bonds (distance) C4'-P energy: -34.166 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -35.875 flat angles P-C4'-P energy: -23.438 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: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -549.944972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.944972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.944972 (E_RNA) where: Base-Base interactions energy: -400.487 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.285 local terms energy: -149.173096 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -48.248 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: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -534.336220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.336220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.336220 (E_RNA) where: Base-Base interactions energy: -388.337 where: short stacking energy: -152.380 Base-Backbone interact. energy: -0.003 local terms energy: -145.996736 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -46.036 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -531.912779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.912779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.912779 (E_RNA) where: Base-Base interactions energy: -380.439 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.129 local terms energy: -151.344848 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -526.824550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.824550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.824550 (E_RNA) where: Base-Base interactions energy: -384.566 where: short stacking energy: -145.239 Base-Backbone interact. energy: -0.015 local terms energy: -144.940417 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -44.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -462.613635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.613635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.613635 (E_RNA) where: Base-Base interactions energy: -331.038 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.005 local terms energy: -131.570515 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -31.032 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -481.513007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.513007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.513007 (E_RNA) where: Base-Base interactions energy: -360.531 where: short stacking energy: -140.325 Base-Backbone interact. energy: 1.211 local terms energy: -122.646730 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -385.762137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.762137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762137 (E_RNA) where: Base-Base interactions energy: -270.817 where: short stacking energy: -92.944 Base-Backbone interact. energy: -0.029 local terms energy: -115.606811 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -238.916273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.916273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.916273 (E_RNA) where: Base-Base interactions energy: -140.087 where: short stacking energy: -49.588 Base-Backbone interact. energy: -0.334 local terms energy: -98.495819 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -28.841 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -569.070711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.070711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.070711 (E_RNA) where: Base-Base interactions energy: -403.745 where: short stacking energy: -158.937 Base-Backbone interact. energy: -0.592 local terms energy: -164.733545 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -49.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -565.160124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.160124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.160124 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.284 local terms energy: -153.254718 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -531.870134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.870134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.870134 (E_RNA) where: Base-Base interactions energy: -384.926 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.059 local terms energy: -146.884977 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -43.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -552.408301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.408301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.408301 (E_RNA) where: Base-Base interactions energy: -393.543 where: short stacking energy: -156.981 Base-Backbone interact. energy: -0.261 local terms energy: -158.604794 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -28.806 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.583 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -530.317504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317504 (E_RNA) where: Base-Base interactions energy: -385.059 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.006 local terms energy: -145.601807 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -45.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -520.943115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.943115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.943115 (E_RNA) where: Base-Base interactions energy: -378.599 where: short stacking energy: -143.072 Base-Backbone interact. energy: -0.049 local terms energy: -144.633718 where: bonds (distance) C4'-P energy: -27.988 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -505.658923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.658923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.658923 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -136.424 Base-Backbone interact. energy: -0.081 local terms energy: -156.891381 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -41.176 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: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -473.104897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.104897 (E_RNA) where: Base-Base interactions energy: -351.661 where: short stacking energy: -131.852 Base-Backbone interact. energy: 2.635 local terms energy: -124.078229 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -36.912 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: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -360.640420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.640420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.640420 (E_RNA) where: Base-Base interactions energy: -248.441 where: short stacking energy: -105.638 Base-Backbone interact. energy: 0.181 local terms energy: -114.128738 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -276.993340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.993340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.993340 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -73.499 Base-Backbone interact. energy: 0.363 local terms energy: -101.380018 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -12.403 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: 5 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -567.797177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.797177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.797177 (E_RNA) where: Base-Base interactions energy: -406.725 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.001 local terms energy: -161.070592 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.316 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -563.350561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.350561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.350561 (E_RNA) where: Base-Base interactions energy: -403.973 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.003 local terms energy: -159.562981 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -52.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -547.078994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.078994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.078994 (E_RNA) where: Base-Base interactions energy: -393.110 where: short stacking energy: -154.875 Base-Backbone interact. energy: -0.297 local terms energy: -153.671746 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -47.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -548.023853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.023853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.023853 (E_RNA) where: Base-Base interactions energy: -387.625 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.168 local terms energy: -160.288181 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -528.500309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.500309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.500309 (E_RNA) where: Base-Base interactions energy: -395.268 where: short stacking energy: -147.293 Base-Backbone interact. energy: -0.017 local terms energy: -133.257792 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -526.290597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.290597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.290597 (E_RNA) where: Base-Base interactions energy: -386.212 where: short stacking energy: -155.148 Base-Backbone interact. energy: -0.004 local terms energy: -140.074332 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -46.017 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: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -504.570531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.570531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570531 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -140.375 Base-Backbone interact. energy: -0.002 local terms energy: -135.546585 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -18.540 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: 8, replica: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -443.397596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.397596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.397596 (E_RNA) where: Base-Base interactions energy: -322.497 where: short stacking energy: -115.339 Base-Backbone interact. energy: -1.171 local terms energy: -119.730089 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -29.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -329.777448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.777448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.777448 (E_RNA) where: Base-Base interactions energy: -235.194 where: short stacking energy: -78.341 Base-Backbone interact. energy: -1.023 local terms energy: -93.560052 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -17.245 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: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -285.167742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.167742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.167742 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.561 local terms energy: -92.616970 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -21.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -562.516516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.516516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.516516 (E_RNA) where: Base-Base interactions energy: -393.504 where: short stacking energy: -154.351 Base-Backbone interact. energy: -0.159 local terms energy: -168.853502 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -49.149 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -559.952051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.952051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.952051 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -163.694 Base-Backbone interact. energy: -0.001 local terms energy: -162.477779 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.596 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -550.395462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.395462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.395462 (E_RNA) where: Base-Base interactions energy: -395.720 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.030 local terms energy: -154.645868 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -46.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -547.893163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.893163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.893163 (E_RNA) where: Base-Base interactions energy: -399.019 where: short stacking energy: -157.983 Base-Backbone interact. energy: -0.049 local terms energy: -149.901184 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -537.550069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.550069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550069 (E_RNA) where: Base-Base interactions energy: -391.356 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.003 local terms energy: -147.294672 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -45.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -519.403603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.403603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.403603 (E_RNA) where: Base-Base interactions energy: -381.003 where: short stacking energy: -145.426 Base-Backbone interact. energy: -0.001 local terms energy: -138.399563 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -505.043697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.043697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.043697 (E_RNA) where: Base-Base interactions energy: -357.141 where: short stacking energy: -145.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.901392 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -44.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -419.045770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.045770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.045770 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -116.147 Base-Backbone interact. energy: -0.458 local terms energy: -112.223191 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -422.234502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.234502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.234502 (E_RNA) where: Base-Base interactions energy: -304.757 where: short stacking energy: -118.194 Base-Backbone interact. energy: 0.873 local terms energy: -118.350568 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -29.212 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: 10, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -251.906920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.906920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.906920 (E_RNA) where: Base-Base interactions energy: -160.925 where: short stacking energy: -62.475 Base-Backbone interact. energy: -0.637 local terms energy: -90.344334 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -10.296 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -564.281943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.281943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.281943 (E_RNA) where: Base-Base interactions energy: -397.796 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.000 local terms energy: -166.485216 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -29.184 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -556.290229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.290229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.290229 (E_RNA) where: Base-Base interactions energy: -395.239 where: short stacking energy: -152.995 Base-Backbone interact. energy: -0.001 local terms energy: -161.049770 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -44.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -559.073150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073150 (E_RNA) where: Base-Base interactions energy: -395.566 where: short stacking energy: -160.348 Base-Backbone interact. energy: -0.594 local terms energy: -162.912599 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -27.037 tors. eta vs tors. theta energy: -52.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -558.610101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.610101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.610101 (E_RNA) where: Base-Base interactions energy: -399.079 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.002 local terms energy: -159.528635 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -49.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -541.960749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.960749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.960749 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -150.867 Base-Backbone interact. energy: -0.000 local terms energy: -156.896872 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -529.800763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.800763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.800763 (E_RNA) where: Base-Base interactions energy: -376.081 where: short stacking energy: -143.715 Base-Backbone interact. energy: -0.011 local terms energy: -153.708927 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -517.777808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.777808 (E_RNA) where: Base-Base interactions energy: -377.429 where: short stacking energy: -146.483 Base-Backbone interact. energy: -0.077 local terms energy: -142.399392 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -42.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -431.048299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.048299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.048299 (E_RNA) where: Base-Base interactions energy: -306.983 where: short stacking energy: -116.580 Base-Backbone interact. energy: 0.102 local terms energy: -126.738661 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.307 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: 2.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -472.649122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649122 (E_RNA) where: Base-Base interactions energy: -350.621 where: short stacking energy: -134.868 Base-Backbone interact. energy: -0.308 local terms energy: -121.720003 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -240.028730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.028730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.028730 (E_RNA) where: Base-Base interactions energy: -143.872 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.453 local terms energy: -95.703627 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -565.855091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.855091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855091 (E_RNA) where: Base-Base interactions energy: -395.102 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.119 local terms energy: -170.634099 where: bonds (distance) C4'-P energy: -32.564 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -46.368 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: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -561.927764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927764 (E_RNA) where: Base-Base interactions energy: -400.012 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.008 local terms energy: -162.083348 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -543.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.679674 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.009 local terms energy: -150.692023 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -545.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.339780 (E_RNA) where: Base-Base interactions energy: -389.400 where: short stacking energy: -150.717 Base-Backbone interact. energy: -0.001 local terms energy: -155.939625 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -48.705 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: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -531.684770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.684770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.684770 (E_RNA) where: Base-Base interactions energy: -383.068 where: short stacking energy: -144.922 Base-Backbone interact. energy: -0.029 local terms energy: -148.586994 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -530.470139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.470139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.470139 (E_RNA) where: Base-Base interactions energy: -381.887 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.004 local terms energy: -148.578726 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -24.719 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -501.904015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.904015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.904015 (E_RNA) where: Base-Base interactions energy: -368.720 where: short stacking energy: -140.795 Base-Backbone interact. energy: -0.582 local terms energy: -133.533580 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -40.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -449.920346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.920346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.920346 (E_RNA) where: Base-Base interactions energy: -325.044 where: short stacking energy: -122.977 Base-Backbone interact. energy: 2.924 local terms energy: -127.799931 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -28.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -397.267989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.267989 (E_RNA) where: Base-Base interactions energy: -288.027 where: short stacking energy: -104.379 Base-Backbone interact. energy: -0.199 local terms energy: -109.042030 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -23.714 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -24.043 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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -235.460237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.460237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.460237 (E_RNA) where: Base-Base interactions energy: -160.460 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.808 local terms energy: -74.192113 where: bonds (distance) C4'-P energy: -9.222 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -562.411336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.411336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.411336 (E_RNA) where: Base-Base interactions energy: -403.410 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.007 local terms energy: -158.994717 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -553.403691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.403691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.403691 (E_RNA) where: Base-Base interactions energy: -397.619 where: short stacking energy: -156.112 Base-Backbone interact. energy: -0.001 local terms energy: -157.450326 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -34.817 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -536.413620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.413620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.413620 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -150.600 Base-Backbone interact. energy: -0.047 local terms energy: -152.821102 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -46.094 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: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -543.574082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574082 (E_RNA) where: Base-Base interactions energy: -389.449 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.030 local terms energy: -154.095604 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -43.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -532.153620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153620 (E_RNA) where: Base-Base interactions energy: -381.203 where: short stacking energy: -150.403 Base-Backbone interact. energy: -0.004 local terms energy: -150.946830 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -42.723 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -545.954498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.954498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.954498 (E_RNA) where: Base-Base interactions energy: -386.026 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.000 local terms energy: -159.928252 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -45.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -497.845133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.845133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.845133 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -136.328 Base-Backbone interact. energy: -0.039 local terms energy: -146.004110 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -427.871790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.871790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.871790 (E_RNA) where: Base-Base interactions energy: -313.615 where: short stacking energy: -119.808 Base-Backbone interact. energy: 0.020 local terms energy: -114.277169 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -27.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -412.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.164811 (E_RNA) where: Base-Base interactions energy: -297.779 where: short stacking energy: -112.554 Base-Backbone interact. energy: 0.956 local terms energy: -115.342016 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -29.653 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: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -227.388117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.388117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.388117 (E_RNA) where: Base-Base interactions energy: -138.433 where: short stacking energy: -59.655 Base-Backbone interact. energy: -0.261 local terms energy: -88.694258 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -571.376396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.376396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.376396 (E_RNA) where: Base-Base interactions energy: -405.471 where: short stacking energy: -163.789 Base-Backbone interact. energy: -0.004 local terms energy: -166.642205 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -565.862392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.862392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.862392 (E_RNA) where: Base-Base interactions energy: -403.326 where: short stacking energy: -158.634 Base-Backbone interact. energy: -0.159 local terms energy: -162.377145 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -556.039555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.039555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.039555 (E_RNA) where: Base-Base interactions energy: -397.409 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.002 local terms energy: -158.627875 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -35.523 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -50.542 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: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -545.492788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.492788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.492788 (E_RNA) where: Base-Base interactions energy: -389.088 where: short stacking energy: -152.831 Base-Backbone interact. energy: -0.005 local terms energy: -156.400124 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -537.070542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.070542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.070542 (E_RNA) where: Base-Base interactions energy: -385.055 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.001 local terms energy: -152.014451 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -510.877665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.877665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.877665 (E_RNA) where: Base-Base interactions energy: -373.681 where: short stacking energy: -148.239 Base-Backbone interact. energy: -0.014 local terms energy: -137.182326 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -43.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -513.977946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.977946 (E_RNA) where: Base-Base interactions energy: -379.809 where: short stacking energy: -145.961 Base-Backbone interact. energy: -0.070 local terms energy: -134.098867 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -44.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -421.648445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.648445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.648445 (E_RNA) where: Base-Base interactions energy: -309.487 where: short stacking energy: -115.610 Base-Backbone interact. energy: 2.683 local terms energy: -114.844748 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -422.255382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.255382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.255382 (E_RNA) where: Base-Base interactions energy: -292.247 where: short stacking energy: -116.766 Base-Backbone interact. energy: -1.000 local terms energy: -129.008357 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -32.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -247.497194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.497194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.497194 (E_RNA) where: Base-Base interactions energy: -157.692 where: short stacking energy: -58.583 Base-Backbone interact. energy: -0.298 local terms energy: -89.507353 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -11.078 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: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -571.863940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863940 (E_RNA) where: Base-Base interactions energy: -403.900 where: short stacking energy: -157.335 Base-Backbone interact. energy: -0.000 local terms energy: -167.963552 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -28.267 tors. eta vs tors. theta energy: -48.506 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -555.522672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.522672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522672 (E_RNA) where: Base-Base interactions energy: -405.771 where: short stacking energy: -161.703 Base-Backbone interact. energy: -0.119 local terms energy: -149.632191 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -47.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -550.028323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.028323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.028323 (E_RNA) where: Base-Base interactions energy: -391.865 where: short stacking energy: -153.342 Base-Backbone interact. energy: -0.042 local terms energy: -158.121369 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -49.220 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -544.926932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.926932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.926932 (E_RNA) where: Base-Base interactions energy: -394.583 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.007 local terms energy: -150.336154 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -47.389 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -529.602262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.602262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.602262 (E_RNA) where: Base-Base interactions energy: -386.215 where: short stacking energy: -146.297 Base-Backbone interact. energy: -0.164 local terms energy: -143.223080 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -44.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -521.324755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.324755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.324755 (E_RNA) where: Base-Base interactions energy: -378.383 where: short stacking energy: -149.868 Base-Backbone interact. energy: -0.158 local terms energy: -142.783875 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -48.689 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: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -515.785818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.785818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.785818 (E_RNA) where: Base-Base interactions energy: -365.149 where: short stacking energy: -139.361 Base-Backbone interact. energy: -0.001 local terms energy: -150.636105 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -45.297 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: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -405.785730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.785730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.785730 (E_RNA) where: Base-Base interactions energy: -294.138 where: short stacking energy: -107.429 Base-Backbone interact. energy: -1.444 local terms energy: -110.204542 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -21.373 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -419.412327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.412327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.412327 (E_RNA) where: Base-Base interactions energy: -318.176 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.018 local terms energy: -101.218865 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -28.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -245.725255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.725255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.725255 (E_RNA) where: Base-Base interactions energy: -140.975 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.601 local terms energy: -104.149340 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -7.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -566.642926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.642926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642926 (E_RNA) where: Base-Base interactions energy: -403.554 where: short stacking energy: -165.680 Base-Backbone interact. energy: -0.000 local terms energy: -163.088767 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -26.838 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -548.954612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.954612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.954612 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.006 local terms energy: -158.707828 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -23.047 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: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -546.073229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073229 (E_RNA) where: Base-Base interactions energy: -403.157 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.001 local terms energy: -142.915357 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -559.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.259925 (E_RNA) where: Base-Base interactions energy: -402.669 where: short stacking energy: -159.414 Base-Backbone interact. energy: -0.411 local terms energy: -156.180348 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -528.789350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.789350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.789350 (E_RNA) where: Base-Base interactions energy: -384.278 where: short stacking energy: -148.758 Base-Backbone interact. energy: -0.413 local terms energy: -144.605581 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -26.992 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: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -525.194112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.194112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194112 (E_RNA) where: Base-Base interactions energy: -375.390 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.032 local terms energy: -149.771857 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -47.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -516.818947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.818947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.818947 (E_RNA) where: Base-Base interactions energy: -373.803 where: short stacking energy: -144.091 Base-Backbone interact. energy: -0.157 local terms energy: -142.858296 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -451.900844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.900844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.900844 (E_RNA) where: Base-Base interactions energy: -313.900 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.601 local terms energy: -137.399905 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -33.894 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: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -432.162886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.162886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.162886 (E_RNA) where: Base-Base interactions energy: -304.559 where: short stacking energy: -115.001 Base-Backbone interact. energy: 0.793 local terms energy: -128.525020 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -222.668158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.668158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.668158 (E_RNA) where: Base-Base interactions energy: -134.011 where: short stacking energy: -55.572 Base-Backbone interact. energy: -1.847 local terms energy: -86.810641 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -2.560 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: 302 Temperature: 0.900000 Total energy: -561.557677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.557677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.557677 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -160.774 Base-Backbone interact. energy: -0.239 local terms energy: -158.691209 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -561.347084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.347084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.347084 (E_RNA) where: Base-Base interactions energy: -401.694 where: short stacking energy: -157.304 Base-Backbone interact. energy: -0.218 local terms energy: -161.626218 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -549.225865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.225865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.225865 (E_RNA) where: Base-Base interactions energy: -393.824 where: short stacking energy: -153.209 Base-Backbone interact. energy: -0.001 local terms energy: -155.400457 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -549.887708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.887708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.887708 (E_RNA) where: Base-Base interactions energy: -390.659 where: short stacking energy: -152.776 Base-Backbone interact. energy: -0.100 local terms energy: -159.128772 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -47.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -532.407027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.407027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.407027 (E_RNA) where: Base-Base interactions energy: -387.513 where: short stacking energy: -158.605 Base-Backbone interact. energy: -0.060 local terms energy: -144.833691 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -48.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -523.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.725779 (E_RNA) where: Base-Base interactions energy: -375.596 where: short stacking energy: -144.346 Base-Backbone interact. energy: -0.005 local terms energy: -148.726913 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -454.925569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.925569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.925569 (E_RNA) where: Base-Base interactions energy: -329.487 where: short stacking energy: -127.028 Base-Backbone interact. energy: 5.653 local terms energy: -131.091400 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -29.816 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: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -513.874143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874143 (E_RNA) where: Base-Base interactions energy: -377.607 where: short stacking energy: -143.262 Base-Backbone interact. energy: -0.016 local terms energy: -136.250987 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -382.241206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.241206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241206 (E_RNA) where: Base-Base interactions energy: -270.075 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.294 local terms energy: -111.871980 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -25.639 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -248.952457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.952457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.952457 (E_RNA) where: Base-Base interactions energy: -148.298 where: short stacking energy: -61.865 Base-Backbone interact. energy: -0.184 local terms energy: -100.471005 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -1.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -567.238924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.238924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.238924 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.005 local terms energy: -165.606703 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -48.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -553.517524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.517524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.517524 (E_RNA) where: Base-Base interactions energy: -406.227 where: short stacking energy: -160.399 Base-Backbone interact. energy: -0.002 local terms energy: -148.087640 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -45.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -556.475085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.475085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.475085 (E_RNA) where: Base-Base interactions energy: -399.422 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.001 local terms energy: -157.052836 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -551.248855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.248855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.248855 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -157.878 Base-Backbone interact. energy: 0.859 local terms energy: -149.655856 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -533.469017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.469017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.469017 (E_RNA) where: Base-Base interactions energy: -385.851 where: short stacking energy: -151.753 Base-Backbone interact. energy: -0.512 local terms energy: -147.105798 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -512.697646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.697646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.697646 (E_RNA) where: Base-Base interactions energy: -369.768 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.264 local terms energy: -142.665244 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -20.196 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -42.172 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: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -468.374919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.374919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.374919 (E_RNA) where: Base-Base interactions energy: -348.836 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.966 local terms energy: -118.572590 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -484.568028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.568028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.568028 (E_RNA) where: Base-Base interactions energy: -358.727 where: short stacking energy: -134.673 Base-Backbone interact. energy: -0.154 local terms energy: -126.616519 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -431.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.869838 (E_RNA) where: Base-Base interactions energy: -298.020 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.900 local terms energy: -132.949493 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -247.726412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.726412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.726412 (E_RNA) where: Base-Base interactions energy: -140.473 where: short stacking energy: -55.021 Base-Backbone interact. energy: -1.964 local terms energy: -105.289441 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -560.486297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.486297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.486297 (E_RNA) where: Base-Base interactions energy: -400.399 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.677 local terms energy: -159.835907 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -554.131034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.131034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.131034 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.047 local terms energy: -166.241951 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -551.918050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.918050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.918050 (E_RNA) where: Base-Base interactions energy: -391.363 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.134 local terms energy: -160.668374 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -50.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -554.472684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.472684 (E_RNA) where: Base-Base interactions energy: -395.314 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.003 local terms energy: -160.743205 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -531.482571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482571 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -150.073 Base-Backbone interact. energy: -0.279 local terms energy: -146.461934 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -22.459 tors. eta vs tors. theta energy: -46.851 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: 2 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -523.563916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.563916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563916 (E_RNA) where: Base-Base interactions energy: -383.025 where: short stacking energy: -151.392 Base-Backbone interact. energy: -0.001 local terms energy: -140.538477 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -525.757638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.757638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757638 (E_RNA) where: Base-Base interactions energy: -387.084 where: short stacking energy: -148.563 Base-Backbone interact. energy: -0.014 local terms energy: -138.659684 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -44.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -475.614562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.614562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.614562 (E_RNA) where: Base-Base interactions energy: -347.348 where: short stacking energy: -130.075 Base-Backbone interact. energy: -0.284 local terms energy: -127.981869 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -33.241 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -426.776596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.776596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.776596 (E_RNA) where: Base-Base interactions energy: -295.153 where: short stacking energy: -118.989 Base-Backbone interact. energy: -0.243 local terms energy: -133.499558 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -30.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -231.810208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.810208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810208 (E_RNA) where: Base-Base interactions energy: -143.102 where: short stacking energy: -56.093 Base-Backbone interact. energy: 0.039 local terms energy: -88.747222 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -552.384240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.384240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.384240 (E_RNA) where: Base-Base interactions energy: -398.626 where: short stacking energy: -154.707 Base-Backbone interact. energy: -0.197 local terms energy: -153.561720 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -558.130172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.130172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.130172 (E_RNA) where: Base-Base interactions energy: -393.456 where: short stacking energy: -157.218 Base-Backbone interact. energy: -0.011 local terms energy: -164.663968 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -34.557 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -49.588 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: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -546.145319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.145319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.145319 (E_RNA) where: Base-Base interactions energy: -402.520 where: short stacking energy: -161.961 Base-Backbone interact. energy: -0.009 local terms energy: -143.615907 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -539.543802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.543802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543802 (E_RNA) where: Base-Base interactions energy: -385.389 where: short stacking energy: -155.081 Base-Backbone interact. energy: 0.814 local terms energy: -154.969004 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -49.552 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: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -519.083159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.083159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.083159 (E_RNA) where: Base-Base interactions energy: -372.894 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.008 local terms energy: -146.181110 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -44.294 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: 305 Temperature: 1.150000 Total energy: -521.729167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.729167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.729167 (E_RNA) where: Base-Base interactions energy: -380.772 where: short stacking energy: -149.812 Base-Backbone interact. energy: -0.002 local terms energy: -140.955086 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -502.758906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.758906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.758906 (E_RNA) where: Base-Base interactions energy: -344.049 where: short stacking energy: -131.098 Base-Backbone interact. energy: -0.005 local terms energy: -158.705159 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -48.410 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -456.652015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.652015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.652015 (E_RNA) where: Base-Base interactions energy: -328.311 where: short stacking energy: -122.003 Base-Backbone interact. energy: -0.696 local terms energy: -127.644869 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -32.087 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -33.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -409.355907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.355907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.355907 (E_RNA) where: Base-Base interactions energy: -287.897 where: short stacking energy: -104.492 Base-Backbone interact. energy: -0.359 local terms energy: -121.100050 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -222.203002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.203002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.203002 (E_RNA) where: Base-Base interactions energy: -137.310 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.435 local terms energy: -84.457159 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -10.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -570.639329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.639329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.639329 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -161.226 Base-Backbone interact. energy: -0.129 local terms energy: -161.858484 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -34.620 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -555.006985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.006985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.006985 (E_RNA) where: Base-Base interactions energy: -395.117 where: short stacking energy: -153.511 Base-Backbone interact. energy: -0.000 local terms energy: -160.218096 where: bonds (distance) C4'-P energy: -26.228 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -35.469 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -49.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -550.888850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.888850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.888850 (E_RNA) where: Base-Base interactions energy: -396.231 where: short stacking energy: -154.911 Base-Backbone interact. energy: -0.006 local terms energy: -154.652605 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -541.034128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.034128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.034128 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -143.894 Base-Backbone interact. energy: 0.358 local terms energy: -154.528724 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -46.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -534.453638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.453638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.453638 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -150.853 Base-Backbone interact. energy: -0.014 local terms energy: -146.948500 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -24.238 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -528.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.362976 (E_RNA) where: Base-Base interactions energy: -382.313 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.380 local terms energy: -145.670293 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -514.265095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.265095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.265095 (E_RNA) where: Base-Base interactions energy: -380.881 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.008 local terms energy: -134.986123 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -43.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -431.319382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.319382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.319382 (E_RNA) where: Base-Base interactions energy: -309.899 where: short stacking energy: -121.060 Base-Backbone interact. energy: -1.720 local terms energy: -119.700498 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -17.633 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -444.910789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.910789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.910789 (E_RNA) where: Base-Base interactions energy: -329.196 where: short stacking energy: -123.693 Base-Backbone interact. energy: 0.439 local terms energy: -116.154341 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -248.763987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.763987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.763987 (E_RNA) where: Base-Base interactions energy: -158.560 where: short stacking energy: -53.696 Base-Backbone interact. energy: -1.953 local terms energy: -88.250456 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -9.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -559.593428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.593428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.593428 (E_RNA) where: Base-Base interactions energy: -399.461 where: short stacking energy: -159.908 Base-Backbone interact. energy: -0.579 local terms energy: -160.261765 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -564.582384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.582384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.582384 (E_RNA) where: Base-Base interactions energy: -407.754 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.003 local terms energy: -157.180011 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -49.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -554.667458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667458 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.027 local terms energy: -156.969049 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -538.043275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.043275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.043275 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -153.264 Base-Backbone interact. energy: -0.011 local terms energy: -149.177852 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -34.374 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -536.531834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531834 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.057 local terms energy: -150.404320 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -531.886039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.886039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.886039 (E_RNA) where: Base-Base interactions energy: -390.349 where: short stacking energy: -152.636 Base-Backbone interact. energy: -0.001 local terms energy: -141.536567 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -42.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -520.023605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.023605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.023605 (E_RNA) where: Base-Base interactions energy: -377.023 where: short stacking energy: -142.988 Base-Backbone interact. energy: -0.619 local terms energy: -142.381665 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -45.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -438.641288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.641288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.641288 (E_RNA) where: Base-Base interactions energy: -309.800 where: short stacking energy: -112.077 Base-Backbone interact. energy: -2.008 local terms energy: -126.833326 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -32.956 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: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -417.574239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.574239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.574239 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -115.771 Base-Backbone interact. energy: -1.477 local terms energy: -107.862343 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -28.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -224.039799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.039799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039799 (E_RNA) where: Base-Base interactions energy: -135.632 where: short stacking energy: -61.592 Base-Backbone interact. energy: -0.413 local terms energy: -87.994545 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -11.107 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: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -568.618647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.618647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.618647 (E_RNA) where: Base-Base interactions energy: -405.074 where: short stacking energy: -160.101 Base-Backbone interact. energy: -0.002 local terms energy: -166.429418 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.887 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -556.749214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749214 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -155.519 Base-Backbone interact. energy: -0.001 local terms energy: -155.892445 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.494 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: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -552.949657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.949657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.949657 (E_RNA) where: Base-Base interactions energy: -395.112 where: short stacking energy: -151.365 Base-Backbone interact. energy: -0.083 local terms energy: -157.754786 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -551.385656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.385656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.385656 (E_RNA) where: Base-Base interactions energy: -396.243 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.087 local terms energy: -155.056206 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.711 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -525.784440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.784440 (E_RNA) where: Base-Base interactions energy: -379.183 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.007 local terms energy: -146.594729 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -30.911 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -41.987 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: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -523.390147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.390147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.390147 (E_RNA) where: Base-Base interactions energy: -378.981 where: short stacking energy: -150.029 Base-Backbone interact. energy: -0.002 local terms energy: -144.406915 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -45.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -523.499999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.499999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.499999 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -147.358 Base-Backbone interact. energy: -0.004 local terms energy: -148.580580 where: bonds (distance) C4'-P energy: -21.409 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -48.260 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: 1 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -434.996635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.996635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.996635 (E_RNA) where: Base-Base interactions energy: -298.400 where: short stacking energy: -109.227 Base-Backbone interact. energy: -0.554 local terms energy: -136.042452 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -421.985345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.985345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.985345 (E_RNA) where: Base-Base interactions energy: -304.656 where: short stacking energy: -127.087 Base-Backbone interact. energy: -1.014 local terms energy: -116.315808 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -238.810408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.810408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.810408 (E_RNA) where: Base-Base interactions energy: -151.647 where: short stacking energy: -54.919 Base-Backbone interact. energy: -0.776 local terms energy: -86.387004 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -563.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273353 (E_RNA) where: Base-Base interactions energy: -408.376 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.029 local terms energy: -156.218619 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -558.783080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.783080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.783080 (E_RNA) where: Base-Base interactions energy: -400.336 where: short stacking energy: -161.004 Base-Backbone interact. energy: -0.135 local terms energy: -158.312079 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -543.992193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.992193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.992193 (E_RNA) where: Base-Base interactions energy: -393.591 where: short stacking energy: -155.122 Base-Backbone interact. energy: -0.218 local terms energy: -150.182970 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -47.683 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -540.590390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.590390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.590390 (E_RNA) where: Base-Base interactions energy: -391.407 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.076 local terms energy: -149.107348 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -46.594 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: 10 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -549.905406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.905406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.905406 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -150.036 Base-Backbone interact. energy: -0.441 local terms energy: -161.332298 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -29.740 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -516.783563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.783563 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -140.775 Base-Backbone interact. energy: -0.038 local terms energy: -146.422731 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -516.649616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.649616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.649616 (E_RNA) where: Base-Base interactions energy: -379.622 where: short stacking energy: -144.256 Base-Backbone interact. energy: -0.134 local terms energy: -136.893599 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -22.925 tors. eta vs tors. theta energy: -44.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -448.079006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.079006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.079006 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.007 local terms energy: -110.292101 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -384.577684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577684 (E_RNA) where: Base-Base interactions energy: -265.441 where: short stacking energy: -105.663 Base-Backbone interact. energy: -0.522 local terms energy: -118.614811 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -222.692110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.692110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.692110 (E_RNA) where: Base-Base interactions energy: -128.505 where: short stacking energy: -61.140 Base-Backbone interact. energy: -0.416 local terms energy: -94.081422 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -7.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -559.793627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793627 (E_RNA) where: Base-Base interactions energy: -403.048 where: short stacking energy: -160.003 Base-Backbone interact. energy: -0.002 local terms energy: -156.743421 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -48.767 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: 2, replica: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -553.099478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.099478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.099478 (E_RNA) where: Base-Base interactions energy: -395.622 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.087 local terms energy: -157.390376 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -47.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -556.322514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.322514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322514 (E_RNA) where: Base-Base interactions energy: -401.726 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.002 local terms energy: -154.594224 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -550.189750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.189750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.189750 (E_RNA) where: Base-Base interactions energy: -388.663 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.018 local terms energy: -161.508324 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.977 tors. eta vs tors. theta energy: -47.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -549.829591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.829591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.829591 (E_RNA) where: Base-Base interactions energy: -397.906 where: short stacking energy: -154.927 Base-Backbone interact. energy: -0.002 local terms energy: -151.922558 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -531.190356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.190356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.190356 (E_RNA) where: Base-Base interactions energy: -379.144 where: short stacking energy: -149.013 Base-Backbone interact. energy: -0.002 local terms energy: -152.044578 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -30.373 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -46.424 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: 310 Temperature: 1.200000 Total energy: -526.296209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.296209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.296209 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -150.906 Base-Backbone interact. energy: -0.042 local terms energy: -147.910123 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -425.985731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.985731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.985731 (E_RNA) where: Base-Base interactions energy: -307.192 where: short stacking energy: -123.759 Base-Backbone interact. energy: -0.153 local terms energy: -118.640376 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -31.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -406.922730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.922730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.922730 (E_RNA) where: Base-Base interactions energy: -279.833 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.751 local terms energy: -126.339483 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -29.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -236.738198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.738198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.738198 (E_RNA) where: Base-Base interactions energy: -149.658 where: short stacking energy: -63.689 Base-Backbone interact. energy: 1.837 local terms energy: -88.917255 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -9.829 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: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -574.407888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.407888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.407888 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -159.677 Base-Backbone interact. energy: -0.002 local terms energy: -170.264875 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -556.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812620 (E_RNA) where: Base-Base interactions energy: -397.764 where: short stacking energy: -156.377 Base-Backbone interact. energy: -0.006 local terms energy: -159.043061 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -541.843972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.843972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.843972 (E_RNA) where: Base-Base interactions energy: -389.696 where: short stacking energy: -154.010 Base-Backbone interact. energy: -0.003 local terms energy: -152.144992 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -546.432024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.432024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.432024 (E_RNA) where: Base-Base interactions energy: -395.628 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.002 local terms energy: -150.801939 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -47.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -540.841342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.841342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.841342 (E_RNA) where: Base-Base interactions energy: -388.410 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.001 local terms energy: -152.430645 where: bonds (distance) C4'-P energy: -28.637 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -48.885 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: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -542.290105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.290105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.290105 (E_RNA) where: Base-Base interactions energy: -397.088 where: short stacking energy: -158.006 Base-Backbone interact. energy: -0.414 local terms energy: -144.787824 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.395 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -525.010026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.010026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.010026 (E_RNA) where: Base-Base interactions energy: -368.610 where: short stacking energy: -144.592 Base-Backbone interact. energy: -0.006 local terms energy: -156.393716 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -48.372 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: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -418.577741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.577741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.577741 (E_RNA) where: Base-Base interactions energy: -299.256 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.102 local terms energy: -119.219646 where: bonds (distance) C4'-P energy: -23.860 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -374.387045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387045 (E_RNA) where: Base-Base interactions energy: -255.679 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.024 local terms energy: -118.683290 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -21.944 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: 311 Temperature: 1.350000 Total energy: -250.102677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.102677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.102677 (E_RNA) where: Base-Base interactions energy: -163.733 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.126 local terms energy: -86.244076 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -7.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -572.306940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.306940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.306940 (E_RNA) where: Base-Base interactions energy: -405.310 where: short stacking energy: -158.769 Base-Backbone interact. energy: -0.042 local terms energy: -166.954915 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -564.022922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.022922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.022922 (E_RNA) where: Base-Base interactions energy: -406.412 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.003 local terms energy: -157.607881 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -552.007427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.007427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.007427 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -151.546 Base-Backbone interact. energy: -0.015 local terms energy: -156.321200 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -34.234 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -44.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -540.327639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327639 (E_RNA) where: Base-Base interactions energy: -388.364 where: short stacking energy: -151.965 Base-Backbone interact. energy: -0.046 local terms energy: -151.916693 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.984 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: 5, replica: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -542.018375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.018375 (E_RNA) where: Base-Base interactions energy: -389.250 where: short stacking energy: -150.202 Base-Backbone interact. energy: -0.008 local terms energy: -152.880293 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -540.472768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.472768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.472768 (E_RNA) where: Base-Base interactions energy: -395.627 where: short stacking energy: -150.199 Base-Backbone interact. energy: -0.001 local terms energy: -144.844324 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.576 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: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -527.250094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.250094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.250094 (E_RNA) where: Base-Base interactions energy: -380.721 where: short stacking energy: -147.900 Base-Backbone interact. energy: -0.002 local terms energy: -146.527108 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -427.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.780819 (E_RNA) where: Base-Base interactions energy: -302.178 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.183 local terms energy: -125.420773 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -29.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -448.580161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.580161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.580161 (E_RNA) where: Base-Base interactions energy: -332.138 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.584 local terms energy: -115.858025 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -31.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -303.503118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.503118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.503118 (E_RNA) where: Base-Base interactions energy: -191.731 where: short stacking energy: -68.261 Base-Backbone interact. energy: -0.120 local terms energy: -111.651998 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.798 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -21.845 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: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -554.699639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.699639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.699639 (E_RNA) where: Base-Base interactions energy: -397.847 where: short stacking energy: -151.211 Base-Backbone interact. energy: -0.007 local terms energy: -156.846059 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.631 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -554.871284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.871284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.871284 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.007 local terms energy: -148.351569 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -50.099 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: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -545.652228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.652228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.652228 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -148.106 Base-Backbone interact. energy: -0.010 local terms energy: -167.698314 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -538.623057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.623057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.623057 (E_RNA) where: Base-Base interactions energy: -381.642 where: short stacking energy: -144.662 Base-Backbone interact. energy: -0.003 local terms energy: -157.785302 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -45.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -539.230598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.230598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.230598 (E_RNA) where: Base-Base interactions energy: -382.408 where: short stacking energy: -155.401 Base-Backbone interact. energy: -0.240 local terms energy: -156.915868 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -30.388 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -527.653792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.653792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.653792 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -146.932 Base-Backbone interact. energy: -0.064 local terms energy: -149.232959 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -44.629 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -507.744732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.744732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.744732 (E_RNA) where: Base-Base interactions energy: -367.042 where: short stacking energy: -141.378 Base-Backbone interact. energy: -0.000 local terms energy: -140.701949 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -41.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -453.105061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.105061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.105061 (E_RNA) where: Base-Base interactions energy: -332.846 where: short stacking energy: -122.829 Base-Backbone interact. energy: -0.421 local terms energy: -119.837470 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -419.254798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.254798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.254798 (E_RNA) where: Base-Base interactions energy: -299.648 where: short stacking energy: -109.267 Base-Backbone interact. energy: 2.870 local terms energy: -122.498442 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -299.147905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.147905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.147905 (E_RNA) where: Base-Base interactions energy: -191.187 where: short stacking energy: -82.306 Base-Backbone interact. energy: -0.303 local terms energy: -107.657832 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -16.448 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: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -558.730121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.730121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.730121 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -155.264 Base-Backbone interact. energy: -0.033 local terms energy: -166.061548 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -47.852 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: 2, replica: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -553.893523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.893523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893523 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.000 local terms energy: -151.340384 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -49.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -562.547826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.547826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.547826 (E_RNA) where: Base-Base interactions energy: -396.423 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.003 local terms energy: -166.122388 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -47.275 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -542.062303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.062303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062303 (E_RNA) where: Base-Base interactions energy: -383.835 where: short stacking energy: -152.535 Base-Backbone interact. energy: -0.118 local terms energy: -158.109408 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -27.086 tors. eta vs tors. theta energy: -50.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -542.434634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.434634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.434634 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.282 local terms energy: -149.081968 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -521.927809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.927809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927809 (E_RNA) where: Base-Base interactions energy: -383.200 where: short stacking energy: -148.939 Base-Backbone interact. energy: -0.010 local terms energy: -138.717250 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -46.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -525.911036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.911036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.911036 (E_RNA) where: Base-Base interactions energy: -373.320 where: short stacking energy: -144.371 Base-Backbone interact. energy: -0.001 local terms energy: -152.590774 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -47.685 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: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -440.624857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.624857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.624857 (E_RNA) where: Base-Base interactions energy: -326.450 where: short stacking energy: -123.232 Base-Backbone interact. energy: -1.544 local terms energy: -112.630871 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -31.138 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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -407.553506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.553506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.553506 (E_RNA) where: Base-Base interactions energy: -299.858 where: short stacking energy: -110.242 Base-Backbone interact. energy: 0.792 local terms energy: -108.486798 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -27.494 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -262.068304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.068304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.068304 (E_RNA) where: Base-Base interactions energy: -169.550 where: short stacking energy: -71.210 Base-Backbone interact. energy: 0.041 local terms energy: -92.559151 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -564.376794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.376794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.376794 (E_RNA) where: Base-Base interactions energy: -410.028 where: short stacking energy: -161.277 Base-Backbone interact. energy: -0.043 local terms energy: -154.305363 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -25.506 tors. eta vs tors. theta energy: -47.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -556.249483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.249483 (E_RNA) where: Base-Base interactions energy: -400.407 where: short stacking energy: -157.343 Base-Backbone interact. energy: -0.294 local terms energy: -155.548291 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -546.773282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.773282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773282 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -161.574 Base-Backbone interact. energy: -0.034 local terms energy: -148.034265 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -546.837686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.837686 (E_RNA) where: Base-Base interactions energy: -393.480 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.006 local terms energy: -155.004967 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -51.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -534.029419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.029419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029419 (E_RNA) where: Base-Base interactions energy: -390.592 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.015 local terms energy: -143.422200 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -536.471952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.471952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.471952 (E_RNA) where: Base-Base interactions energy: -390.137 where: short stacking energy: -155.140 Base-Backbone interact. energy: -0.416 local terms energy: -145.919732 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -21.723 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -521.807677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.807677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.807677 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -146.359 Base-Backbone interact. energy: -0.044 local terms energy: -136.695369 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -47.447 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: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -437.443374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.443374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.443374 (E_RNA) where: Base-Base interactions energy: -312.838 where: short stacking energy: -119.139 Base-Backbone interact. energy: 0.459 local terms energy: -125.064671 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -25.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -381.829630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.829630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.829630 (E_RNA) where: Base-Base interactions energy: -265.708 where: short stacking energy: -103.424 Base-Backbone interact. energy: -0.626 local terms energy: -115.799436 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -303.273382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.273382 (E_RNA) where: Base-Base interactions energy: -201.663 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.108 local terms energy: -102.350405 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -569.756489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.756489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.756489 (E_RNA) where: Base-Base interactions energy: -401.712 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.047 local terms energy: -167.997434 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -33.752 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -51.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -550.491752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.491752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.491752 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.158 local terms energy: -153.636811 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -48.767 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: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -553.817524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.817524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.817524 (E_RNA) where: Base-Base interactions energy: -399.406 where: short stacking energy: -154.089 Base-Backbone interact. energy: -0.001 local terms energy: -154.880580 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -545.632599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.632599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.632599 (E_RNA) where: Base-Base interactions energy: -398.014 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.245 local terms energy: -147.373618 where: bonds (distance) C4'-P energy: -21.521 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -48.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -536.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023370 (E_RNA) where: Base-Base interactions energy: -378.485 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.004 local terms energy: -157.534521 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -48.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -525.392534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392534 (E_RNA) where: Base-Base interactions energy: -373.956 where: short stacking energy: -146.648 Base-Backbone interact. energy: -0.268 local terms energy: -151.171130 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -43.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -519.441542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.441542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.441542 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.009 local terms energy: -144.976682 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -44.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -399.725892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.725892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.725892 (E_RNA) where: Base-Base interactions energy: -279.665 where: short stacking energy: -106.290 Base-Backbone interact. energy: -1.707 local terms energy: -118.607384 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -400.199204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.199204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.199204 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -106.128 Base-Backbone interact. energy: -0.846 local terms energy: -121.465212 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -24.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -307.928484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.928484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.928484 (E_RNA) where: Base-Base interactions energy: -207.826 where: short stacking energy: -75.769 Base-Backbone interact. energy: -0.224 local terms energy: -99.878078 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -579.583273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.583273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583273 (E_RNA) where: Base-Base interactions energy: -414.931 where: short stacking energy: -165.619 Base-Backbone interact. energy: -0.001 local terms energy: -164.651915 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -33.479 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -50.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -543.396678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.396678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.396678 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -158.268 Base-Backbone interact. energy: -0.007 local terms energy: -152.706800 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -553.653060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.653060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653060 (E_RNA) where: Base-Base interactions energy: -397.345 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.020 local terms energy: -158.761519 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -48.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -543.261548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.261548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.261548 (E_RNA) where: Base-Base interactions energy: -391.163 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.069 local terms energy: -152.946146 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -542.475291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.475291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.475291 (E_RNA) where: Base-Base interactions energy: -394.675 where: short stacking energy: -156.794 Base-Backbone interact. energy: -0.003 local terms energy: -147.797005 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -47.605 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: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.974331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.974331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.974331 (E_RNA) where: Base-Base interactions energy: -395.535 where: short stacking energy: -156.709 Base-Backbone interact. energy: -0.005 local terms energy: -155.434324 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.516 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -527.947586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.947586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.947586 (E_RNA) where: Base-Base interactions energy: -371.319 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.007 local terms energy: -156.621385 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.555 tors. eta vs tors. theta energy: -46.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -419.299685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.299685 (E_RNA) where: Base-Base interactions energy: -306.178 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.898 local terms energy: -112.223853 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -24.426 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: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -395.484523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.484523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.484523 (E_RNA) where: Base-Base interactions energy: -287.952 where: short stacking energy: -111.851 Base-Backbone interact. energy: -0.462 local terms energy: -107.070661 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -216.051041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.051041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.051041 (E_RNA) where: Base-Base interactions energy: -119.608 where: short stacking energy: -54.244 Base-Backbone interact. energy: -0.713 local terms energy: -95.730102 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -570.290537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.290537 (E_RNA) where: Base-Base interactions energy: -406.141 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.042 local terms energy: -164.107436 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.869 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -49.269 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -544.415181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.415181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.415181 (E_RNA) where: Base-Base interactions energy: -390.740 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.018 local terms energy: -153.657913 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -546.349731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.349731 (E_RNA) where: Base-Base interactions energy: -383.145 where: short stacking energy: -147.055 Base-Backbone interact. energy: -0.013 local terms energy: -163.191494 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -48.310 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -555.622050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.622050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622050 (E_RNA) where: Base-Base interactions energy: -398.040 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.157 local terms energy: -158.637994 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -34.657 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -548.127016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.127016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.127016 (E_RNA) where: Base-Base interactions energy: -397.677 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.005 local terms energy: -150.445309 where: bonds (distance) C4'-P energy: -31.923 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -18.109 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -530.111987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.111987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.111987 (E_RNA) where: Base-Base interactions energy: -381.475 where: short stacking energy: -155.391 Base-Backbone interact. energy: -0.282 local terms energy: -148.354860 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -22.585 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -515.513533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.513533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.513533 (E_RNA) where: Base-Base interactions energy: -373.653 where: short stacking energy: -139.450 Base-Backbone interact. energy: -0.091 local terms energy: -141.769894 where: bonds (distance) C4'-P energy: -29.723 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -44.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -394.940065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.940065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.940065 (E_RNA) where: Base-Base interactions energy: -284.689 where: short stacking energy: -97.758 Base-Backbone interact. energy: -0.593 local terms energy: -109.658669 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -400.908878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.908878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.908878 (E_RNA) where: Base-Base interactions energy: -284.117 where: short stacking energy: -106.513 Base-Backbone interact. energy: -1.050 local terms energy: -115.742319 where: bonds (distance) C4'-P energy: -22.287 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -240.800347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.800347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.800347 (E_RNA) where: Base-Base interactions energy: -133.478 where: short stacking energy: -54.293 Base-Backbone interact. energy: -0.383 local terms energy: -106.939355 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -11.202 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: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -561.582679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.582679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.582679 (E_RNA) where: Base-Base interactions energy: -396.186 where: short stacking energy: -151.416 Base-Backbone interact. energy: -0.007 local terms energy: -165.389802 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -49.978 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: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -554.531921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.531921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.531921 (E_RNA) where: Base-Base interactions energy: -388.451 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.015 local terms energy: -166.065169 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -538.187791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.187791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.187791 (E_RNA) where: Base-Base interactions energy: -391.231 where: short stacking energy: -165.409 Base-Backbone interact. energy: -0.192 local terms energy: -146.868463 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.495432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.495432 (E_RNA) where: Base-Base interactions energy: -395.763 where: short stacking energy: -155.256 Base-Backbone interact. energy: -0.133 local terms energy: -153.599180 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -30.929 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -46.411 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: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -535.811823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811823 (E_RNA) where: Base-Base interactions energy: -382.105 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.001 local terms energy: -153.705650 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: -50.430 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: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -544.173724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.173724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.173724 (E_RNA) where: Base-Base interactions energy: -390.365 where: short stacking energy: -150.939 Base-Backbone interact. energy: -0.015 local terms energy: -153.793739 where: bonds (distance) C4'-P energy: -25.802 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -525.546038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.546038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.546038 (E_RNA) where: Base-Base interactions energy: -378.177 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.001 local terms energy: -147.367708 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -45.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -412.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.352786 (E_RNA) where: Base-Base interactions energy: -304.371 where: short stacking energy: -117.033 Base-Backbone interact. energy: -2.549 local terms energy: -105.432319 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -25.765 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -391.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.539346 (E_RNA) where: Base-Base interactions energy: -284.707 where: short stacking energy: -104.083 Base-Backbone interact. energy: -1.525 local terms energy: -105.381907 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -269.700782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.700782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.700782 (E_RNA) where: Base-Base interactions energy: -168.875 where: short stacking energy: -70.811 Base-Backbone interact. energy: 0.420 local terms energy: -101.244950 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -566.400721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.400721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.400721 (E_RNA) where: Base-Base interactions energy: -405.149 where: short stacking energy: -166.042 Base-Backbone interact. energy: -0.018 local terms energy: -161.234194 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -565.884647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.884647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.884647 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.000 local terms energy: -168.440022 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -33.758 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -20.741 tors. eta vs tors. theta energy: -52.617 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: 320 Temperature: 1.000000 Total energy: -550.914929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.914929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.914929 (E_RNA) where: Base-Base interactions energy: -392.326 where: short stacking energy: -151.429 Base-Backbone interact. energy: -0.217 local terms energy: -158.372343 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -531.756207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.756207 (E_RNA) where: Base-Base interactions energy: -377.979 where: short stacking energy: -152.940 Base-Backbone interact. energy: -0.009 local terms energy: -153.768331 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -48.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -528.039865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.039865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039865 (E_RNA) where: Base-Base interactions energy: -382.273 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.097 local terms energy: -145.670045 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -525.608751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.608751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.608751 (E_RNA) where: Base-Base interactions energy: -368.666 where: short stacking energy: -144.223 Base-Backbone interact. energy: -0.002 local terms energy: -156.941155 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -44.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -518.128942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.128942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.128942 (E_RNA) where: Base-Base interactions energy: -370.893 where: short stacking energy: -140.194 Base-Backbone interact. energy: -0.018 local terms energy: -147.218369 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -44.268 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -419.490033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.490033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.490033 (E_RNA) where: Base-Base interactions energy: -298.698 where: short stacking energy: -102.108 Base-Backbone interact. energy: -0.559 local terms energy: -120.232651 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -376.134241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.134241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.134241 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -108.802 Base-Backbone interact. energy: 1.509 local terms energy: -108.322965 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -238.185929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.185929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.185929 (E_RNA) where: Base-Base interactions energy: -129.865 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.257 local terms energy: -108.063907 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -567.472369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.472369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.472369 (E_RNA) where: Base-Base interactions energy: -407.539 where: short stacking energy: -161.246 Base-Backbone interact. energy: -0.405 local terms energy: -159.528418 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -560.518222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.518222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.518222 (E_RNA) where: Base-Base interactions energy: -404.146 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.125 local terms energy: -156.247285 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -547.980957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.980957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.980957 (E_RNA) where: Base-Base interactions energy: -393.112 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.001 local terms energy: -154.868308 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.376 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -544.006249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.006249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.006249 (E_RNA) where: Base-Base interactions energy: -390.837 where: short stacking energy: -156.049 Base-Backbone interact. energy: -0.240 local terms energy: -152.929249 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -518.700930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.700930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.700930 (E_RNA) where: Base-Base interactions energy: -380.617 where: short stacking energy: -146.805 Base-Backbone interact. energy: -0.284 local terms energy: -139.761177 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -44.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -516.110215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.110215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.110215 (E_RNA) where: Base-Base interactions energy: -367.756 where: short stacking energy: -142.053 Base-Backbone interact. energy: -0.018 local terms energy: -148.336111 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -44.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -516.920853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.920853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.920853 (E_RNA) where: Base-Base interactions energy: -372.087 where: short stacking energy: -138.044 Base-Backbone interact. energy: -0.002 local terms energy: -145.523256 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -430.335184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.335184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.335184 (E_RNA) where: Base-Base interactions energy: -319.758 where: short stacking energy: -123.161 Base-Backbone interact. energy: -0.590 local terms energy: -109.987172 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -26.613 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -373.306146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.306146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.306146 (E_RNA) where: Base-Base interactions energy: -259.810 where: short stacking energy: -94.651 Base-Backbone interact. energy: -1.102 local terms energy: -112.394340 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -220.659912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.659912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.659912 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.128 local terms energy: -86.608546 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -559.922144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.922144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.922144 (E_RNA) where: Base-Base interactions energy: -397.636 where: short stacking energy: -157.821 Base-Backbone interact. energy: -0.001 local terms energy: -162.284476 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -47.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -567.297381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.297381 (E_RNA) where: Base-Base interactions energy: -399.901 where: short stacking energy: -158.428 Base-Backbone interact. energy: -0.007 local terms energy: -167.389536 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.089 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: 322 Temperature: 1.000000 Total energy: -534.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.001284 (E_RNA) where: Base-Base interactions energy: -386.928 where: short stacking energy: -149.712 Base-Backbone interact. energy: -0.005 local terms energy: -147.068345 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -46.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -550.023098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.023098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.023098 (E_RNA) where: Base-Base interactions energy: -388.563 where: short stacking energy: -151.034 Base-Backbone interact. energy: 0.015 local terms energy: -161.475170 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -30.153 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -529.125185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.125185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.125185 (E_RNA) where: Base-Base interactions energy: -382.108 where: short stacking energy: -145.611 Base-Backbone interact. energy: -0.002 local terms energy: -147.015621 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -45.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -500.679533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.679533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.679533 (E_RNA) where: Base-Base interactions energy: -362.183 where: short stacking energy: -138.055 Base-Backbone interact. energy: -0.002 local terms energy: -139.787523 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.293 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -527.298137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.298137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.298137 (E_RNA) where: Base-Base interactions energy: -377.098 where: short stacking energy: -144.618 Base-Backbone interact. energy: -0.330 local terms energy: -149.870171 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -448.382875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.382875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.382875 (E_RNA) where: Base-Base interactions energy: -328.838 where: short stacking energy: -133.620 Base-Backbone interact. energy: -0.152 local terms energy: -119.393128 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -380.180406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.180406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.180406 (E_RNA) where: Base-Base interactions energy: -270.429 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.880 local terms energy: -108.872084 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -244.339894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.339894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.339894 (E_RNA) where: Base-Base interactions energy: -144.301 where: short stacking energy: -56.365 Base-Backbone interact. energy: -0.327 local terms energy: -100.982118 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -5.357 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -564.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.804165 (E_RNA) where: Base-Base interactions energy: -398.826 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.001 local terms energy: -165.977220 where: bonds (distance) C4'-P energy: -29.481 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.991 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -569.970715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.970715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.970715 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -160.991 Base-Backbone interact. energy: 0.029 local terms energy: -158.840357 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -50.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -565.491538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.491538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491538 (E_RNA) where: Base-Base interactions energy: -410.591 where: short stacking energy: -164.579 Base-Backbone interact. energy: -0.042 local terms energy: -154.858416 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -539.636809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.636809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.636809 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -147.932 Base-Backbone interact. energy: 0.397 local terms energy: -153.367202 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -45.952 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: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -545.527405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.527405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.527405 (E_RNA) where: Base-Base interactions energy: -393.141 where: short stacking energy: -162.488 Base-Backbone interact. energy: -0.005 local terms energy: -152.381064 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -541.477113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.477113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.477113 (E_RNA) where: Base-Base interactions energy: -388.483 where: short stacking energy: -154.857 Base-Backbone interact. energy: -0.006 local terms energy: -152.988289 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -44.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -515.085417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.085417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085417 (E_RNA) where: Base-Base interactions energy: -379.333 where: short stacking energy: -145.363 Base-Backbone interact. energy: -0.010 local terms energy: -136.190258 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -424.853717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.853717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.853717 (E_RNA) where: Base-Base interactions energy: -301.539 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.726 local terms energy: -122.588779 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -393.621743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621743 (E_RNA) where: Base-Base interactions energy: -285.017 where: short stacking energy: -114.350 Base-Backbone interact. energy: -2.205 local terms energy: -106.400233 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -238.324298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.324298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.324298 (E_RNA) where: Base-Base interactions energy: -143.609 where: short stacking energy: -62.936 Base-Backbone interact. energy: -0.655 local terms energy: -94.060685 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.265 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: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -572.616683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.616683 (E_RNA) where: Base-Base interactions energy: -408.615 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.457 local terms energy: -163.544842 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -46.867 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: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -556.889204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.889204 (E_RNA) where: Base-Base interactions energy: -393.354 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.006 local terms energy: -163.529166 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.396 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: 324 Temperature: 1.000000 Total energy: -555.158687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.158687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.158687 (E_RNA) where: Base-Base interactions energy: -401.063 where: short stacking energy: -161.075 Base-Backbone interact. energy: -0.125 local terms energy: -153.970445 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -49.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -549.991995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.991995 (E_RNA) where: Base-Base interactions energy: -394.222 where: short stacking energy: -158.294 Base-Backbone interact. energy: -0.020 local terms energy: -156.077918 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -535.252665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.252665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252665 (E_RNA) where: Base-Base interactions energy: -381.562 where: short stacking energy: -150.281 Base-Backbone interact. energy: -0.001 local terms energy: -153.690131 where: bonds (distance) C4'-P energy: -32.237 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -20.831 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -524.651580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.651580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.651580 (E_RNA) where: Base-Base interactions energy: -383.865 where: short stacking energy: -142.217 Base-Backbone interact. energy: -0.123 local terms energy: -142.277119 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.300 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -44.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -518.992053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.992053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.992053 (E_RNA) where: Base-Base interactions energy: -384.831 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.001 local terms energy: -134.159885 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -42.853 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: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -451.665280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.665280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.665280 (E_RNA) where: Base-Base interactions energy: -319.584 where: short stacking energy: -116.672 Base-Backbone interact. energy: -0.536 local terms energy: -131.545313 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -30.610 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -362.807884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.807884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.807884 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.176 local terms energy: -107.498354 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -23.458 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -232.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.016834 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -69.950 Base-Backbone interact. energy: 0.014 local terms energy: -97.546586 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -8.943 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: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -566.827273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.827273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.827273 (E_RNA) where: Base-Base interactions energy: -401.773 where: short stacking energy: -161.204 Base-Backbone interact. energy: -0.003 local terms energy: -165.051583 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -32.057 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -569.376352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.376352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.376352 (E_RNA) where: Base-Base interactions energy: -404.986 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.156 local terms energy: -164.233721 where: bonds (distance) C4'-P energy: -31.455 bonds (distance) P-C4' energy: -24.915 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -51.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -551.875699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.875699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.875699 (E_RNA) where: Base-Base interactions energy: -406.002 where: short stacking energy: -155.967 Base-Backbone interact. energy: -0.159 local terms energy: -145.714587 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -535.314481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.314481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.314481 (E_RNA) where: Base-Base interactions energy: -382.521 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.001 local terms energy: -152.791872 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -537.025062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.025062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.025062 (E_RNA) where: Base-Base interactions energy: -386.776 where: short stacking energy: -153.436 Base-Backbone interact. energy: -0.032 local terms energy: -150.669729 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -30.168 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -525.826595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.826595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.826595 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -143.873 Base-Backbone interact. energy: -0.371 local terms energy: -149.131258 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -501.238407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238407 (E_RNA) where: Base-Base interactions energy: -355.585 where: short stacking energy: -131.367 Base-Backbone interact. energy: -0.124 local terms energy: -150.544606 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -41.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.015 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -455.927196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.927196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.927196 (E_RNA) where: Base-Base interactions energy: -335.520 where: short stacking energy: -129.653 Base-Backbone interact. energy: 0.907 local terms energy: -121.314325 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -34.000 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -365.989623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.989623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.989623 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -97.820 Base-Backbone interact. energy: 0.450 local terms energy: -117.833199 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -21.967 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -217.760260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.760260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.760260 (E_RNA) where: Base-Base interactions energy: -129.142 where: short stacking energy: -61.194 Base-Backbone interact. energy: -0.329 local terms energy: -90.367621 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -564.178977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.178977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178977 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -153.884 Base-Backbone interact. energy: -0.003 local terms energy: -164.365018 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -35.347 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -562.155788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.155788 (E_RNA) where: Base-Base interactions energy: -407.073 where: short stacking energy: -162.419 Base-Backbone interact. energy: -0.414 local terms energy: -154.668886 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -49.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -539.215291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.215291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.215291 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.042 local terms energy: -150.533152 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -46.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -548.965869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.965869 (E_RNA) where: Base-Base interactions energy: -401.537 where: short stacking energy: -160.890 Base-Backbone interact. energy: -0.003 local terms energy: -147.881869 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -527.012341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.012341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.012341 (E_RNA) where: Base-Base interactions energy: -374.079 where: short stacking energy: -146.162 Base-Backbone interact. energy: -0.214 local terms energy: -154.099847 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -523.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.331778 (E_RNA) where: Base-Base interactions energy: -385.244 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.010 local terms energy: -138.237042 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -46.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -505.722617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.722617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.722617 (E_RNA) where: Base-Base interactions energy: -368.991 where: short stacking energy: -144.686 Base-Backbone interact. energy: -0.004 local terms energy: -137.033946 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -413.301690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.301690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.301690 (E_RNA) where: Base-Base interactions energy: -292.370 where: short stacking energy: -101.154 Base-Backbone interact. energy: -1.481 local terms energy: -119.450968 where: bonds (distance) C4'-P energy: -29.085 bonds (distance) P-C4' energy: -12.674 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -365.458276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.458276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.458276 (E_RNA) where: Base-Base interactions energy: -250.545 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.208 local terms energy: -114.705314 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -21.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -218.160127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.160127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.160127 (E_RNA) where: Base-Base interactions energy: -119.971 where: short stacking energy: -52.548 Base-Backbone interact. energy: -0.257 local terms energy: -97.932608 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -6.922 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: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -572.695380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695380 (E_RNA) where: Base-Base interactions energy: -400.349 where: short stacking energy: -156.383 Base-Backbone interact. energy: -0.004 local terms energy: -172.342638 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -569.008661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.008661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008661 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -156.957 Base-Backbone interact. energy: -0.010 local terms energy: -162.603011 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -31.490 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -544.329611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.329611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.329611 (E_RNA) where: Base-Base interactions energy: -390.843 where: short stacking energy: -154.391 Base-Backbone interact. energy: -0.253 local terms energy: -153.232649 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -46.559 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -552.511616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.511616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.511616 (E_RNA) where: Base-Base interactions energy: -393.418 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.008 local terms energy: -159.085106 where: bonds (distance) C4'-P energy: -27.715 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -45.112 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: 327 Temperature: 1.100000 Total energy: -526.990898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.990898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.990898 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.006 local terms energy: -144.189546 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -46.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.707 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -527.807827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.807827 (E_RNA) where: Base-Base interactions energy: -375.535 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.001 local terms energy: -152.271707 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -45.364 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: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -521.354310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354310 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -140.766 Base-Backbone interact. energy: -0.120 local terms energy: -146.571320 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -26.459 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -42.052 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: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -447.114040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.114040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.114040 (E_RNA) where: Base-Base interactions energy: -326.656 where: short stacking energy: -122.283 Base-Backbone interact. energy: 0.065 local terms energy: -120.523068 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -32.056 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -373.167150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.167150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.167150 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -98.880 Base-Backbone interact. energy: -0.073 local terms energy: -111.806446 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -245.329474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.329474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.329474 (E_RNA) where: Base-Base interactions energy: -152.275 where: short stacking energy: -68.384 Base-Backbone interact. energy: -0.080 local terms energy: -92.974940 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -13.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -568.222805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.222805 (E_RNA) where: Base-Base interactions energy: -406.195 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.243 local terms energy: -161.785483 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -567.047771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.047771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.047771 (E_RNA) where: Base-Base interactions energy: -403.832 where: short stacking energy: -161.288 Base-Backbone interact. energy: -0.013 local terms energy: -163.202958 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -52.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -555.396984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.396984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.396984 (E_RNA) where: Base-Base interactions energy: -402.451 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.001 local terms energy: -152.944243 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.805 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -538.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858517 (E_RNA) where: Base-Base interactions energy: -390.527 where: short stacking energy: -154.836 Base-Backbone interact. energy: -0.029 local terms energy: -148.302277 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -530.502595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.502595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.502595 (E_RNA) where: Base-Base interactions energy: -385.529 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.038 local terms energy: -144.935508 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -534.348883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.348883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.348883 (E_RNA) where: Base-Base interactions energy: -379.943 where: short stacking energy: -147.226 Base-Backbone interact. energy: -0.000 local terms energy: -154.405483 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -520.089852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.089852 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -153.024 Base-Backbone interact. energy: -1.481 local terms energy: -130.182059 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -418.221173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.221173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.221173 (E_RNA) where: Base-Base interactions energy: -297.776 where: short stacking energy: -116.514 Base-Backbone interact. energy: 0.674 local terms energy: -121.118767 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -26.201 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -343.029612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.029612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.029612 (E_RNA) where: Base-Base interactions energy: -238.253 where: short stacking energy: -92.458 Base-Backbone interact. energy: 1.213 local terms energy: -105.989189 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -25.649 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -236.473191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.473191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.473191 (E_RNA) where: Base-Base interactions energy: -146.953 where: short stacking energy: -72.099 Base-Backbone interact. energy: -0.606 local terms energy: -88.913802 where: bonds (distance) C4'-P energy: -9.063 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -20.851 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: 1, replica: 5 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -576.251051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.251051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251051 (E_RNA) where: Base-Base interactions energy: -414.066 where: short stacking energy: -165.274 Base-Backbone interact. energy: -0.009 local terms energy: -162.176245 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -51.350 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: 7 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -552.071366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.071366 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.011 local terms energy: -149.650788 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -554.097899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.097899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.097899 (E_RNA) where: Base-Base interactions energy: -401.249 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.011 local terms energy: -152.838155 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -47.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -548.629573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.629573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.629573 (E_RNA) where: Base-Base interactions energy: -392.106 where: short stacking energy: -150.183 Base-Backbone interact. energy: -0.006 local terms energy: -156.535998 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -48.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -533.125187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.125187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.125187 (E_RNA) where: Base-Base interactions energy: -388.652 where: short stacking energy: -149.852 Base-Backbone interact. energy: -0.002 local terms energy: -144.471081 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -46.523 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: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -527.923129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.923129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.923129 (E_RNA) where: Base-Base interactions energy: -372.866 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.013 local terms energy: -155.044725 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -46.510 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: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -502.766251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.766251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.766251 (E_RNA) where: Base-Base interactions energy: -374.538 where: short stacking energy: -146.236 Base-Backbone interact. energy: -0.023 local terms energy: -128.204760 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -44.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -436.941420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.941420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.941420 (E_RNA) where: Base-Base interactions energy: -316.857 where: short stacking energy: -128.466 Base-Backbone interact. energy: -0.115 local terms energy: -119.969337 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -31.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -331.202577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.202577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.202577 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -101.308 Base-Backbone interact. energy: 2.636 local terms energy: -83.796383 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -21.205 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: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -248.148336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.148336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.148336 (E_RNA) where: Base-Base interactions energy: -154.000 where: short stacking energy: -68.209 Base-Backbone interact. energy: 0.272 local terms energy: -94.420236 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -12.209 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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -568.583023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.583023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.583023 (E_RNA) where: Base-Base interactions energy: -407.819 where: short stacking energy: -163.285 Base-Backbone interact. energy: -0.009 local terms energy: -160.754295 where: bonds (distance) C4'-P energy: -27.404 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -51.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -555.113597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.113597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.113597 (E_RNA) where: Base-Base interactions energy: -398.027 where: short stacking energy: -156.778 Base-Backbone interact. energy: 0.310 local terms energy: -157.396416 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -48.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -555.486257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.486257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.486257 (E_RNA) where: Base-Base interactions energy: -400.451 where: short stacking energy: -161.804 Base-Backbone interact. energy: -0.291 local terms energy: -154.744726 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -50.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -536.902098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.902098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.902098 (E_RNA) where: Base-Base interactions energy: -384.799 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.329 local terms energy: -155.302005 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.527 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -531.567327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.567327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.567327 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.014 local terms energy: -150.753863 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -47.227 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: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -522.593927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.593927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.593927 (E_RNA) where: Base-Base interactions energy: -377.944 where: short stacking energy: -146.185 Base-Backbone interact. energy: -0.338 local terms energy: -145.912223 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -496.032989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.032989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.032989 (E_RNA) where: Base-Base interactions energy: -350.559 where: short stacking energy: -136.522 Base-Backbone interact. energy: 0.161 local terms energy: -145.634438 where: bonds (distance) C4'-P energy: -30.430 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -429.562413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.562413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.562413 (E_RNA) where: Base-Base interactions energy: -303.481 where: short stacking energy: -114.589 Base-Backbone interact. energy: -0.297 local terms energy: -125.784545 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -25.700 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -330.636102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.636102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.636102 (E_RNA) where: Base-Base interactions energy: -223.210 where: short stacking energy: -95.592 Base-Backbone interact. energy: -0.072 local terms energy: -107.354516 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -23.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -255.270902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.270902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.270902 (E_RNA) where: Base-Base interactions energy: -164.771 where: short stacking energy: -71.038 Base-Backbone interact. energy: 0.783 local terms energy: -91.282971 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -11.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -574.304627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.304627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.304627 (E_RNA) where: Base-Base interactions energy: -407.107 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.042 local terms energy: -167.155892 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -25.709 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -559.237886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.237886 (E_RNA) where: Base-Base interactions energy: -401.489 where: short stacking energy: -159.917 Base-Backbone interact. energy: -0.001 local terms energy: -157.748529 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -26.062 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -554.402265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.402265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402265 (E_RNA) where: Base-Base interactions energy: -401.820 where: short stacking energy: -164.281 Base-Backbone interact. energy: -0.001 local terms energy: -152.580495 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -546.737812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.737812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.737812 (E_RNA) where: Base-Base interactions energy: -388.608 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.026 local terms energy: -158.103703 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -534.584134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.584134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.584134 (E_RNA) where: Base-Base interactions energy: -382.406 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.033 local terms energy: -152.144254 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -529.511877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.511877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.511877 (E_RNA) where: Base-Base interactions energy: -378.251 where: short stacking energy: -144.061 Base-Backbone interact. energy: -0.001 local terms energy: -151.259818 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -43.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -476.691106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691106 (E_RNA) where: Base-Base interactions energy: -348.954 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.028 local terms energy: -127.708624 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -440.099863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.099863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.099863 (E_RNA) where: Base-Base interactions energy: -310.314 where: short stacking energy: -118.889 Base-Backbone interact. energy: -1.078 local terms energy: -128.707933 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -297.496742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.496742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.496742 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -74.528 Base-Backbone interact. energy: -0.868 local terms energy: -97.488037 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -286.775717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.775717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.775717 (E_RNA) where: Base-Base interactions energy: -183.110 where: short stacking energy: -81.123 Base-Backbone interact. energy: -0.829 local terms energy: -103.428286 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -16.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -569.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.278387 (E_RNA) where: Base-Base interactions energy: -401.786 where: short stacking energy: -160.819 Base-Backbone interact. energy: -0.001 local terms energy: -167.491678 where: bonds (distance) C4'-P energy: -28.605 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -562.018401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.018401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.018401 (E_RNA) where: Base-Base interactions energy: -404.480 where: short stacking energy: -161.251 Base-Backbone interact. energy: -0.001 local terms energy: -157.537724 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -48.793 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: 332 Temperature: 1.000000 Total energy: -546.118851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.118851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.118851 (E_RNA) where: Base-Base interactions energy: -393.627 where: short stacking energy: -153.987 Base-Backbone interact. energy: 1.270 local terms energy: -153.762190 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -48.284 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: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -544.250333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250333 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.030 local terms energy: -147.702332 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -47.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -532.903393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.903393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.903393 (E_RNA) where: Base-Base interactions energy: -387.836 where: short stacking energy: -154.444 Base-Backbone interact. energy: -0.008 local terms energy: -145.170707 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -531.019508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.019508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.019508 (E_RNA) where: Base-Base interactions energy: -386.379 where: short stacking energy: -145.182 Base-Backbone interact. energy: -0.136 local terms energy: -144.504238 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -47.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -480.859291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.859291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.859291 (E_RNA) where: Base-Base interactions energy: -349.748 where: short stacking energy: -133.594 Base-Backbone interact. energy: -0.355 local terms energy: -130.756043 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -5.123 tors. eta vs tors. theta energy: -43.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -443.304740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.304740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.304740 (E_RNA) where: Base-Base interactions energy: -324.648 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.184 local terms energy: -118.472596 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -296.971885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.971885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.971885 (E_RNA) where: Base-Base interactions energy: -194.640 where: short stacking energy: -72.578 Base-Backbone interact. energy: -0.958 local terms energy: -101.374399 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -14.383 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -243.589991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.589991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.589991 (E_RNA) where: Base-Base interactions energy: -160.957 where: short stacking energy: -63.127 Base-Backbone interact. energy: 9.403 local terms energy: -92.036127 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -8.363 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -567.454774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.454774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.454774 (E_RNA) where: Base-Base interactions energy: -402.094 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.001 local terms energy: -165.360115 where: bonds (distance) C4'-P energy: -29.791 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -552.008952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.008952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.008952 (E_RNA) where: Base-Base interactions energy: -388.706 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.429 local terms energy: -162.874439 where: bonds (distance) C4'-P energy: -30.930 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -48.318 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: 5 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -539.736022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.736022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.736022 (E_RNA) where: Base-Base interactions energy: -385.447 where: short stacking energy: -147.178 Base-Backbone interact. energy: -0.081 local terms energy: -154.208125 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -543.458011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.458011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.458011 (E_RNA) where: Base-Base interactions energy: -394.210 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.005 local terms energy: -149.394136 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -527.386693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.386693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.386693 (E_RNA) where: Base-Base interactions energy: -377.969 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.009 local terms energy: -149.408102 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -519.993533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.993533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.993533 (E_RNA) where: Base-Base interactions energy: -378.613 where: short stacking energy: -143.494 Base-Backbone interact. energy: -0.061 local terms energy: -141.318920 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -47.070 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -484.700416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.700416 (E_RNA) where: Base-Base interactions energy: -349.409 where: short stacking energy: -129.571 Base-Backbone interact. energy: -0.002 local terms energy: -135.289382 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -20.578 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -433.602003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.602003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.602003 (E_RNA) where: Base-Base interactions energy: -305.157 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.133 local terms energy: -128.311971 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -29.011 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -292.687531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.687531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.687531 (E_RNA) where: Base-Base interactions energy: -196.457 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.799 local terms energy: -95.431116 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -10.115 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -253.666871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.666871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.666871 (E_RNA) where: Base-Base interactions energy: -159.864 where: short stacking energy: -61.740 Base-Backbone interact. energy: -1.920 local terms energy: -91.882672 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -8.796 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: 334 Temperature: 0.900000 Total energy: -581.480170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.480170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.480170 (E_RNA) where: Base-Base interactions energy: -409.229 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.000 local terms energy: -172.251194 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -52.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -549.426309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.426309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.426309 (E_RNA) where: Base-Base interactions energy: -391.796 where: short stacking energy: -152.271 Base-Backbone interact. energy: -0.079 local terms energy: -157.550730 where: bonds (distance) C4'-P energy: -31.127 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -44.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -539.379041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.379041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.379041 (E_RNA) where: Base-Base interactions energy: -373.933 where: short stacking energy: -145.790 Base-Backbone interact. energy: -0.002 local terms energy: -165.444029 where: bonds (distance) C4'-P energy: -32.221 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -542.093263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.093263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.093263 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.042 local terms energy: -142.634337 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -46.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -534.877978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.877978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.877978 (E_RNA) where: Base-Base interactions energy: -380.576 where: short stacking energy: -142.678 Base-Backbone interact. energy: -0.069 local terms energy: -154.232839 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -45.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -521.508762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.508762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.508762 (E_RNA) where: Base-Base interactions energy: -375.338 where: short stacking energy: -139.068 Base-Backbone interact. energy: -0.505 local terms energy: -147.332857 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -41.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -454.788309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.788309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.788309 (E_RNA) where: Base-Base interactions energy: -323.232 where: short stacking energy: -121.002 Base-Backbone interact. energy: -1.133 local terms energy: -130.423019 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -475.453220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.453220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.453220 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -125.775 Base-Backbone interact. energy: -0.001 local terms energy: -141.314616 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -300.639549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.639549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.639549 (E_RNA) where: Base-Base interactions energy: -198.276 where: short stacking energy: -81.836 Base-Backbone interact. energy: -1.204 local terms energy: -101.159332 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -253.324829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.324829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.324829 (E_RNA) where: Base-Base interactions energy: -164.233 where: short stacking energy: -77.882 Base-Backbone interact. energy: -2.042 local terms energy: -87.049510 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -0.647 tors. eta vs tors. theta energy: -19.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -575.458639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.458639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.458639 (E_RNA) where: Base-Base interactions energy: -411.205 where: short stacking energy: -166.051 Base-Backbone interact. energy: -0.017 local terms energy: -164.236681 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.020 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -558.857142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.857142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857142 (E_RNA) where: Base-Base interactions energy: -402.067 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.009 local terms energy: -157.046387 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -548.077396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.077396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.077396 (E_RNA) where: Base-Base interactions energy: -397.814 where: short stacking energy: -155.722 Base-Backbone interact. energy: -0.009 local terms energy: -150.255005 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -551.397626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.397626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.397626 (E_RNA) where: Base-Base interactions energy: -395.467 where: short stacking energy: -152.185 Base-Backbone interact. energy: -0.002 local terms energy: -155.929028 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -25.779 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -526.508211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.508211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.508211 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -150.552 Base-Backbone interact. energy: -0.032 local terms energy: -148.793829 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -45.448 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: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -513.685863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.685863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.685863 (E_RNA) where: Base-Base interactions energy: -373.492 where: short stacking energy: -140.264 Base-Backbone interact. energy: -0.049 local terms energy: -140.403587 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -43.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -458.512539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.512539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.512539 (E_RNA) where: Base-Base interactions energy: -328.055 where: short stacking energy: -132.399 Base-Backbone interact. energy: -0.949 local terms energy: -129.508515 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -32.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -470.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.451813 (E_RNA) where: Base-Base interactions energy: -336.580 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.038 local terms energy: -133.834069 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -34.372 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: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -285.309900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.309900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.309900 (E_RNA) where: Base-Base interactions energy: -196.083 where: short stacking energy: -74.658 Base-Backbone interact. energy: -2.437 local terms energy: -86.789859 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -203.720701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.720701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.720701 (E_RNA) where: Base-Base interactions energy: -112.094 where: short stacking energy: -44.607 Base-Backbone interact. energy: 0.107 local terms energy: -91.849906 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -4.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -569.076447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.076447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.076447 (E_RNA) where: Base-Base interactions energy: -405.372 where: short stacking energy: -161.941 Base-Backbone interact. energy: -0.134 local terms energy: -163.570575 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -27.963 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -559.271667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.271667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.271667 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -155.414 Base-Backbone interact. energy: -0.575 local terms energy: -154.078739 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -48.294 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: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -562.313894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.313894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.313894 (E_RNA) where: Base-Base interactions energy: -403.066 where: short stacking energy: -158.964 Base-Backbone interact. energy: -0.280 local terms energy: -158.968155 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -49.460 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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -540.796251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.796251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.796251 (E_RNA) where: Base-Base interactions energy: -387.676 where: short stacking energy: -153.342 Base-Backbone interact. energy: 0.499 local terms energy: -153.619103 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -49.084 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: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -537.921459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.921459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.921459 (E_RNA) where: Base-Base interactions energy: -390.036 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.003 local terms energy: -147.899847 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -515.579416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.579416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.579416 (E_RNA) where: Base-Base interactions energy: -370.991 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.007 local terms energy: -144.581255 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -45.629 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: 7, replica: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -482.341429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.341429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.341429 (E_RNA) where: Base-Base interactions energy: -354.191 where: short stacking energy: -129.111 Base-Backbone interact. energy: 0.000 local terms energy: -128.150479 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -42.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -432.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.902012 (E_RNA) where: Base-Base interactions energy: -298.211 where: short stacking energy: -112.587 Base-Backbone interact. energy: 0.625 local terms energy: -135.669832 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -228.922294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.922294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.922294 (E_RNA) where: Base-Base interactions energy: -141.311 where: short stacking energy: -59.476 Base-Backbone interact. energy: -2.137 local terms energy: -85.596977 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -1.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -270.550412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.550412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.550412 (E_RNA) where: Base-Base interactions energy: -174.507 where: short stacking energy: -61.204 Base-Backbone interact. energy: -1.032 local terms energy: -95.010669 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -12.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -573.682433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.682433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.682433 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -154.335 Base-Backbone interact. energy: -0.001 local terms energy: -167.767036 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -560.046091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.046091 (E_RNA) where: Base-Base interactions energy: -394.727 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.001 local terms energy: -166.810157 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -541.101415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.101415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.101415 (E_RNA) where: Base-Base interactions energy: -386.077 where: short stacking energy: -145.262 Base-Backbone interact. energy: -0.003 local terms energy: -155.021778 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -551.100152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.100152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.100152 (E_RNA) where: Base-Base interactions energy: -397.508 where: short stacking energy: -160.620 Base-Backbone interact. energy: -0.020 local terms energy: -153.572980 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -541.240833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.240833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.240833 (E_RNA) where: Base-Base interactions energy: -386.756 where: short stacking energy: -148.844 Base-Backbone interact. energy: -0.029 local terms energy: -154.455286 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -48.405 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: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -527.158572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.158572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.158572 (E_RNA) where: Base-Base interactions energy: -380.811 where: short stacking energy: -145.787 Base-Backbone interact. energy: -0.023 local terms energy: -146.324384 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -46.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -466.001958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.001958 (E_RNA) where: Base-Base interactions energy: -322.601 where: short stacking energy: -129.736 Base-Backbone interact. energy: -0.303 local terms energy: -143.098617 where: bonds (distance) C4'-P energy: -30.329 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.874 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: 4 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -423.623536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.623536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.623536 (E_RNA) where: Base-Base interactions energy: -311.634 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.742 local terms energy: -111.247337 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -31.849 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: 337 Temperature: 1.300000 Total energy: -215.820231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.820231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.820231 (E_RNA) where: Base-Base interactions energy: -128.818 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.487 local terms energy: -86.515102 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -299.248131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.248131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.248131 (E_RNA) where: Base-Base interactions energy: -200.965 where: short stacking energy: -87.370 Base-Backbone interact. energy: -0.310 local terms energy: -97.972517 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -23.589 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: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -559.797249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.797249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.797249 (E_RNA) where: Base-Base interactions energy: -399.812 where: short stacking energy: -161.581 Base-Backbone interact. energy: -0.168 local terms energy: -159.817154 where: bonds (distance) C4'-P energy: -26.100 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.237 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: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -557.030032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.030032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.030032 (E_RNA) where: Base-Base interactions energy: -390.881 where: short stacking energy: -150.059 Base-Backbone interact. energy: -0.368 local terms energy: -165.780660 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -47.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -550.116842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.116842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.116842 (E_RNA) where: Base-Base interactions energy: -394.781 where: short stacking energy: -149.909 Base-Backbone interact. energy: -0.005 local terms energy: -155.963868 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -46.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -547.823999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.823999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.823999 (E_RNA) where: Base-Base interactions energy: -381.324 where: short stacking energy: -149.427 Base-Backbone interact. energy: -0.167 local terms energy: -166.333596 where: bonds (distance) C4'-P energy: -31.314 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -536.639847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.639847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.639847 (E_RNA) where: Base-Base interactions energy: -379.579 where: short stacking energy: -146.850 Base-Backbone interact. energy: -0.001 local terms energy: -157.059464 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.820 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -46.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -535.587531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.587531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.587531 (E_RNA) where: Base-Base interactions energy: -381.357 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.001 local terms energy: -154.229458 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -462.573454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.573454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.573454 (E_RNA) where: Base-Base interactions energy: -339.258 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.747 local terms energy: -122.568520 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -471.292820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.292820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.292820 (E_RNA) where: Base-Base interactions energy: -340.303 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.670 local terms energy: -130.319356 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -323.143341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.143341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.143341 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -89.978 Base-Backbone interact. energy: 0.010 local terms energy: -117.463194 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -210.877433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.877433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.877433 (E_RNA) where: Base-Base interactions energy: -141.059 where: short stacking energy: -60.920 Base-Backbone interact. energy: -0.377 local terms energy: -69.441190 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -12.734 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -559.819090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.819090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.819090 (E_RNA) where: Base-Base interactions energy: -398.810 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.082 local terms energy: -161.323576 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -554.799673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.799673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799673 (E_RNA) where: Base-Base interactions energy: -400.031 where: short stacking energy: -157.953 Base-Backbone interact. energy: -0.008 local terms energy: -154.760018 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -48.136 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: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -543.306937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.306937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.306937 (E_RNA) where: Base-Base interactions energy: -388.766 where: short stacking energy: -152.362 Base-Backbone interact. energy: -0.295 local terms energy: -155.602617 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -32.777 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -45.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -546.191244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.191244 (E_RNA) where: Base-Base interactions energy: -390.144 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.173 local terms energy: -155.874858 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -30.672 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -551.983475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983475 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -161.983 Base-Backbone interact. energy: -0.168 local terms energy: -152.563682 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -51.933 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -538.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.537827 (E_RNA) where: Base-Base interactions energy: -382.231 where: short stacking energy: -147.910 Base-Backbone interact. energy: -0.881 local terms energy: -155.426689 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.418 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -441.677086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.677086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.677086 (E_RNA) where: Base-Base interactions energy: -320.958 where: short stacking energy: -127.488 Base-Backbone interact. energy: 0.348 local terms energy: -121.066818 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -33.180 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -485.899421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.899421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.899421 (E_RNA) where: Base-Base interactions energy: -347.290 where: short stacking energy: -136.608 Base-Backbone interact. energy: -0.098 local terms energy: -138.511184 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.539 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: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -297.784728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.784728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.784728 (E_RNA) where: Base-Base interactions energy: -197.562 where: short stacking energy: -78.875 Base-Backbone interact. energy: -0.013 local terms energy: -100.210382 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -176.535727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.535727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.535727 (E_RNA) where: Base-Base interactions energy: -92.283 where: short stacking energy: -39.029 Base-Backbone interact. energy: -0.657 local terms energy: -84.855107 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -2.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -556.332483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.332483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.332483 (E_RNA) where: Base-Base interactions energy: -395.200 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.056 local terms energy: -161.075823 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -48.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -555.301650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.301650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.301650 (E_RNA) where: Base-Base interactions energy: -397.556 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.100 local terms energy: -157.646481 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -51.435 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: 5 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -560.070645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.070645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.070645 (E_RNA) where: Base-Base interactions energy: -397.808 where: short stacking energy: -160.405 Base-Backbone interact. energy: -0.041 local terms energy: -162.221412 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -532.696521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.696521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.696521 (E_RNA) where: Base-Base interactions energy: -394.931 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.198 local terms energy: -139.336352 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -47.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -539.592349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.592349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.592349 (E_RNA) where: Base-Base interactions energy: -391.366 where: short stacking energy: -156.878 Base-Backbone interact. energy: -0.002 local terms energy: -148.224544 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -529.978480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.978480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.978480 (E_RNA) where: Base-Base interactions energy: -382.038 where: short stacking energy: -146.240 Base-Backbone interact. energy: -0.007 local terms energy: -147.933935 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -489.480468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.480468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.480468 (E_RNA) where: Base-Base interactions energy: -362.162 where: short stacking energy: -134.229 Base-Backbone interact. energy: -0.261 local terms energy: -127.057196 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -33.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -427.899879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.899879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.899879 (E_RNA) where: Base-Base interactions energy: -308.273 where: short stacking energy: -115.028 Base-Backbone interact. energy: 0.241 local terms energy: -119.868698 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -31.438 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -302.745079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.745079 (E_RNA) where: Base-Base interactions energy: -199.201 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.476 local terms energy: -103.068751 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -21.712 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -189.106601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.106601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.106601 (E_RNA) where: Base-Base interactions energy: -112.190 where: short stacking energy: -50.211 Base-Backbone interact. energy: -0.497 local terms energy: -77.483809 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: 3.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -560.002504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.002504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002504 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -154.422 Base-Backbone interact. energy: -0.078 local terms energy: -155.641586 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -555.341213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.341213 (E_RNA) where: Base-Base interactions energy: -397.863 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.001 local terms energy: -157.477731 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -48.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -545.037121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.037121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.037121 (E_RNA) where: Base-Base interactions energy: -391.197 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.247 local terms energy: -153.592411 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -528.299043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.299043 (E_RNA) where: Base-Base interactions energy: -382.201 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.003 local terms energy: -146.095679 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -528.940042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.940042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.940042 (E_RNA) where: Base-Base interactions energy: -391.037 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.022 local terms energy: -138.299995 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -45.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -534.582829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.582829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.582829 (E_RNA) where: Base-Base interactions energy: -382.148 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.675 local terms energy: -152.311079 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -45.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -480.483838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.483838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.483838 (E_RNA) where: Base-Base interactions energy: -349.551 where: short stacking energy: -131.027 Base-Backbone interact. energy: -0.502 local terms energy: -130.430665 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -436.811653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.811653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.811653 (E_RNA) where: Base-Base interactions energy: -303.291 where: short stacking energy: -121.961 Base-Backbone interact. energy: 2.003 local terms energy: -135.523686 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -35.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -257.760128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.760128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.760128 (E_RNA) where: Base-Base interactions energy: -149.684 where: short stacking energy: -73.331 Base-Backbone interact. energy: -0.713 local terms energy: -107.362386 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -18.288 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -154.662168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.662168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.662168 (E_RNA) where: Base-Base interactions energy: -78.481 where: short stacking energy: -35.086 Base-Backbone interact. energy: -0.805 local terms energy: -75.375939 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: 3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -562.835836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.835836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.835836 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -159.640 Base-Backbone interact. energy: -0.200 local terms energy: -169.873841 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -48.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -556.917592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.917592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.917592 (E_RNA) where: Base-Base interactions energy: -405.042 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.007 local terms energy: -151.868660 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -553.456030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.456030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.456030 (E_RNA) where: Base-Base interactions energy: -396.956 where: short stacking energy: -155.917 Base-Backbone interact. energy: 0.183 local terms energy: -157.126915 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -32.387 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -534.717024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.717024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717024 (E_RNA) where: Base-Base interactions energy: -380.981 where: short stacking energy: -141.942 Base-Backbone interact. energy: -0.006 local terms energy: -153.730283 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -36.251 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -526.015056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.015056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.015056 (E_RNA) where: Base-Base interactions energy: -376.933 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.107 local terms energy: -148.975153 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -45.069 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: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -526.729280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.729280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.729280 (E_RNA) where: Base-Base interactions energy: -381.915 where: short stacking energy: -148.964 Base-Backbone interact. energy: -0.008 local terms energy: -144.805923 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -44.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -484.136261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.136261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.136261 (E_RNA) where: Base-Base interactions energy: -356.002 where: short stacking energy: -131.256 Base-Backbone interact. energy: -0.284 local terms energy: -127.850340 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -40.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -437.307075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.307075 (E_RNA) where: Base-Base interactions energy: -318.098 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.059 local terms energy: -119.149438 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -250.163101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.163101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.163101 (E_RNA) where: Base-Base interactions energy: -151.896 where: short stacking energy: -73.289 Base-Backbone interact. energy: -0.563 local terms energy: -97.703561 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -11.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -204.079092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.079092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.079092 (E_RNA) where: Base-Base interactions energy: -113.885 where: short stacking energy: -57.743 Base-Backbone interact. energy: -0.845 local terms energy: -89.349624 where: bonds (distance) C4'-P energy: -28.022 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -562.696636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.696636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.696636 (E_RNA) where: Base-Base interactions energy: -396.234 where: short stacking energy: -159.148 Base-Backbone interact. energy: -1.233 local terms energy: -165.230117 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -51.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -557.252628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.252628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.252628 (E_RNA) where: Base-Base interactions energy: -399.937 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.385 local terms energy: -156.930710 where: bonds (distance) C4'-P energy: -28.436 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -545.275019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.275019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.275019 (E_RNA) where: Base-Base interactions energy: -385.911 where: short stacking energy: -150.051 Base-Backbone interact. energy: -0.003 local terms energy: -159.360625 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -48.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -546.826453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.826453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.826453 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -148.550 Base-Backbone interact. energy: -0.001 local terms energy: -162.834308 where: bonds (distance) C4'-P energy: -31.517 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -46.666 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: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -531.527303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.527303 (E_RNA) where: Base-Base interactions energy: -387.087 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.165 local terms energy: -144.275202 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -481.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673722 (E_RNA) where: Base-Base interactions energy: -340.642 where: short stacking energy: -133.575 Base-Backbone interact. energy: -0.597 local terms energy: -140.434496 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -29.844 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -493.647962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.647962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.647962 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -143.781 Base-Backbone interact. energy: 0.212 local terms energy: -125.430558 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -1.259 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -447.972379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.972379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.972379 (E_RNA) where: Base-Base interactions energy: -313.818 where: short stacking energy: -123.934 Base-Backbone interact. energy: -0.949 local terms energy: -133.205411 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -34.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -245.745043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.745043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.745043 (E_RNA) where: Base-Base interactions energy: -151.515 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.176 local terms energy: -94.054457 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -8.033 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: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -160.988797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.988797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.988797 (E_RNA) where: Base-Base interactions energy: -77.180 where: short stacking energy: -38.337 Base-Backbone interact. energy: -0.940 local terms energy: -82.868593 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: 4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -572.677425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.677425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.677425 (E_RNA) where: Base-Base interactions energy: -413.131 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.545568 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -45.867 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -555.890931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.890931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.890931 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.358 local terms energy: -161.278133 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -30.533 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -45.958 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -554.218261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.218261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.218261 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -155.839 Base-Backbone interact. energy: -0.001 local terms energy: -161.421738 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -530.293993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.293993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.293993 (E_RNA) where: Base-Base interactions energy: -385.947 where: short stacking energy: -155.296 Base-Backbone interact. energy: -0.011 local terms energy: -145.075327 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -537.594452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.594452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.594452 (E_RNA) where: Base-Base interactions energy: -382.775 where: short stacking energy: -149.847 Base-Backbone interact. energy: -0.001 local terms energy: -154.819070 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -46.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -478.432884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.432884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.432884 (E_RNA) where: Base-Base interactions energy: -338.228 where: short stacking energy: -130.749 Base-Backbone interact. energy: -0.114 local terms energy: -140.091000 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -38.086 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -508.675644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675644 (E_RNA) where: Base-Base interactions energy: -369.655 where: short stacking energy: -134.886 Base-Backbone interact. energy: -0.256 local terms energy: -138.764681 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -423.548757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.548757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.548757 (E_RNA) where: Base-Base interactions energy: -298.235 where: short stacking energy: -119.049 Base-Backbone interact. energy: -0.143 local terms energy: -125.170580 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -29.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -244.244612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244612 (E_RNA) where: Base-Base interactions energy: -148.595 where: short stacking energy: -58.824 Base-Backbone interact. energy: -1.120 local terms energy: -94.529020 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -4.076 tors. eta vs tors. theta energy: -10.560 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -125.348809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.348809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.348809 (E_RNA) where: Base-Base interactions energy: -43.877 where: short stacking energy: -28.634 Base-Backbone interact. energy: -0.615 local terms energy: -80.856267 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: 2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -570.601993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.601993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.601993 (E_RNA) where: Base-Base interactions energy: -407.615 where: short stacking energy: -156.763 Base-Backbone interact. energy: -0.007 local terms energy: -162.979762 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -29.726 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -49.778 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: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -553.122929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.122929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.122929 (E_RNA) where: Base-Base interactions energy: -397.310 where: short stacking energy: -153.801 Base-Backbone interact. energy: -0.246 local terms energy: -155.566838 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.445 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -538.894539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.894539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.894539 (E_RNA) where: Base-Base interactions energy: -394.348 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.002 local terms energy: -145.591534 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -45.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -548.040801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.040801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.040801 (E_RNA) where: Base-Base interactions energy: -399.630 where: short stacking energy: -155.001 Base-Backbone interact. energy: 1.532 local terms energy: -149.943271 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -543.357278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.357278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.357278 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -155.865 Base-Backbone interact. energy: 1.245 local terms energy: -153.404893 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -48.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -509.170986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.170986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.170986 (E_RNA) where: Base-Base interactions energy: -370.517 where: short stacking energy: -141.739 Base-Backbone interact. energy: -0.012 local terms energy: -138.642355 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -451.358906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.358906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.358906 (E_RNA) where: Base-Base interactions energy: -326.094 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.378 local terms energy: -124.887214 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -433.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.264702 (E_RNA) where: Base-Base interactions energy: -313.048 where: short stacking energy: -120.340 Base-Backbone interact. energy: 2.247 local terms energy: -122.464050 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -29.997 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: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -234.377350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.377350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.377350 (E_RNA) where: Base-Base interactions energy: -142.741 where: short stacking energy: -47.553 Base-Backbone interact. energy: -0.858 local terms energy: -90.778553 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -129.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.010404 (E_RNA) where: Base-Base interactions energy: -54.087 where: short stacking energy: -30.718 Base-Backbone interact. energy: -0.578 local terms energy: -74.346261 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -12.597 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: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -572.766243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.766243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.766243 (E_RNA) where: Base-Base interactions energy: -407.956 where: short stacking energy: -166.060 Base-Backbone interact. energy: -0.047 local terms energy: -164.762612 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: -50.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -553.566981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.566981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.566981 (E_RNA) where: Base-Base interactions energy: -395.292 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.290 local terms energy: -158.047740 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -556.282192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.282192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.282192 (E_RNA) where: Base-Base interactions energy: -393.169 where: short stacking energy: -155.557 Base-Backbone interact. energy: 1.386 local terms energy: -164.499973 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -539.041341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.041341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.041341 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -155.790 Base-Backbone interact. energy: -0.006 local terms energy: -152.254592 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.594 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -545.997079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.997079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.997079 (E_RNA) where: Base-Base interactions energy: -390.456 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.365 local terms energy: -155.176413 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -46.434 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: 346 Temperature: 1.150000 Total energy: -520.740349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.740349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.740349 (E_RNA) where: Base-Base interactions energy: -376.969 where: short stacking energy: -145.755 Base-Backbone interact. energy: -0.417 local terms energy: -143.353839 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -48.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -478.783911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.783911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783911 (E_RNA) where: Base-Base interactions energy: -340.892 where: short stacking energy: -129.428 Base-Backbone interact. energy: -0.066 local terms energy: -137.825877 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -38.028 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: 4 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -416.788251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.788251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.788251 (E_RNA) where: Base-Base interactions energy: -294.689 where: short stacking energy: -114.860 Base-Backbone interact. energy: 0.130 local terms energy: -122.229092 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -252.897119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.897119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.897119 (E_RNA) where: Base-Base interactions energy: -153.133 where: short stacking energy: -64.170 Base-Backbone interact. energy: 1.695 local terms energy: -101.459653 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -119.817065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.817065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817065 (E_RNA) where: Base-Base interactions energy: -45.376 where: short stacking energy: -33.133 Base-Backbone interact. energy: 1.772 local terms energy: -77.012636 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -569.104016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.104016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.104016 (E_RNA) where: Base-Base interactions energy: -411.859 where: short stacking energy: -163.790 Base-Backbone interact. energy: -0.003 local terms energy: -157.241672 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -569.440493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.440493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.440493 (E_RNA) where: Base-Base interactions energy: -415.886 where: short stacking energy: -168.548 Base-Backbone interact. energy: -0.121 local terms energy: -153.434229 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -24.492 tors. eta vs tors. theta energy: -50.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -556.469505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.469505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.469505 (E_RNA) where: Base-Base interactions energy: -405.621 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.001 local terms energy: -150.849086 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -18.622 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: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -546.548743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.548743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.548743 (E_RNA) where: Base-Base interactions energy: -386.341 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.289 local terms energy: -159.919088 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.206 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -542.316051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316051 (E_RNA) where: Base-Base interactions energy: -382.730 where: short stacking energy: -152.878 Base-Backbone interact. energy: -0.132 local terms energy: -159.454650 where: bonds (distance) C4'-P energy: -29.418 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -46.242 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: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -524.933292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.933292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.933292 (E_RNA) where: Base-Base interactions energy: -384.526 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.009 local terms energy: -140.412510 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -46.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -464.446081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.446081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.446081 (E_RNA) where: Base-Base interactions energy: -337.381 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.849 local terms energy: -126.216504 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -29.939 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: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -441.766771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.766771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.766771 (E_RNA) where: Base-Base interactions energy: -312.480 where: short stacking energy: -118.364 Base-Backbone interact. energy: 0.493 local terms energy: -129.779375 where: bonds (distance) C4'-P energy: -27.748 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -286.640044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.640044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.640044 (E_RNA) where: Base-Base interactions energy: -197.748 where: short stacking energy: -84.757 Base-Backbone interact. energy: -0.557 local terms energy: -88.334787 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -13.108 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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -128.354468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.354468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.354468 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -34.579 Base-Backbone interact. energy: -0.025 local terms energy: -85.176150 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: 4.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -571.139016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.139016 (E_RNA) where: Base-Base interactions energy: -399.464 where: short stacking energy: -159.615 Base-Backbone interact. energy: -0.001 local terms energy: -171.673941 where: bonds (distance) C4'-P energy: -34.125 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -50.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -558.959442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.959442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.959442 (E_RNA) where: Base-Base interactions energy: -398.491 where: short stacking energy: -154.520 Base-Backbone interact. energy: 0.284 local terms energy: -160.752640 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -49.391 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: 348 Temperature: 1.000000 Total energy: -557.999244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.999244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.999244 (E_RNA) where: Base-Base interactions energy: -395.666 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.003 local terms energy: -162.517538 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -546.989960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.989960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.989960 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -150.498 Base-Backbone interact. energy: -0.009 local terms energy: -149.120835 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -536.423958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.423958 (E_RNA) where: Base-Base interactions energy: -382.518 where: short stacking energy: -152.126 Base-Backbone interact. energy: -0.004 local terms energy: -153.901839 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -23.567 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -528.654093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.654093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.654093 (E_RNA) where: Base-Base interactions energy: -378.357 where: short stacking energy: -148.072 Base-Backbone interact. energy: 1.278 local terms energy: -151.575161 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -45.860 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: 4 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -450.691960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.691960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.691960 (E_RNA) where: Base-Base interactions energy: -310.461 where: short stacking energy: -117.822 Base-Backbone interact. energy: 0.482 local terms energy: -140.713290 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -32.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -442.174696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.174696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.174696 (E_RNA) where: Base-Base interactions energy: -308.818 where: short stacking energy: -118.408 Base-Backbone interact. energy: -0.046 local terms energy: -133.310475 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -287.236211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.236211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.236211 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -83.967 Base-Backbone interact. energy: -0.211 local terms energy: -109.179372 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -134.971903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.971903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.971903 (E_RNA) where: Base-Base interactions energy: -48.081 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.468 local terms energy: -86.422964 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -573.744409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.744409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.744409 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.576 local terms energy: -166.151808 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -554.248746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.248746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.248746 (E_RNA) where: Base-Base interactions energy: -398.914 where: short stacking energy: -154.399 Base-Backbone interact. energy: -0.169 local terms energy: -155.654870 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -46.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -551.752181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752181 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.009 local terms energy: -157.369481 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -48.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -546.833369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.833369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.833369 (E_RNA) where: Base-Base interactions energy: -398.585 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.005 local terms energy: -148.242660 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -46.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -550.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.972700 (E_RNA) where: Base-Base interactions energy: -396.392 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.011 local terms energy: -154.569356 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -48.727 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: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -527.422513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.422513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.422513 (E_RNA) where: Base-Base interactions energy: -381.598 where: short stacking energy: -143.530 Base-Backbone interact. energy: -0.129 local terms energy: -145.696215 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -47.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -460.650367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.650367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.650367 (E_RNA) where: Base-Base interactions energy: -337.130 where: short stacking energy: -126.587 Base-Backbone interact. energy: 2.533 local terms energy: -126.054201 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -461.595316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.595316 (E_RNA) where: Base-Base interactions energy: -323.009 where: short stacking energy: -119.433 Base-Backbone interact. energy: -0.586 local terms energy: -138.000812 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -279.325990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.325990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.325990 (E_RNA) where: Base-Base interactions energy: -186.605 where: short stacking energy: -75.490 Base-Backbone interact. energy: -0.722 local terms energy: -91.999023 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -12.069 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: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -124.419960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.419960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.419960 (E_RNA) where: Base-Base interactions energy: -46.222 where: short stacking energy: -26.994 Base-Backbone interact. energy: -0.238 local terms energy: -77.960499 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -575.898547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.898547 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.003 local terms energy: -168.043666 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -29.920 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -555.653782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.653782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.653782 (E_RNA) where: Base-Base interactions energy: -398.971 where: short stacking energy: -158.754 Base-Backbone interact. energy: -0.002 local terms energy: -156.680849 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -549.546943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.546943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.546943 (E_RNA) where: Base-Base interactions energy: -395.664 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.002 local terms energy: -156.354012 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -46.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.473 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -545.496863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.496863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.496863 (E_RNA) where: Base-Base interactions energy: -387.017 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.003 local terms energy: -158.477265 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -36.055 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -47.440 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: 5, replica: 2 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -546.441825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.441825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.441825 (E_RNA) where: Base-Base interactions energy: -393.831 where: short stacking energy: -153.590 Base-Backbone interact. energy: 1.276 local terms energy: -153.887462 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -46.939 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: 350 Temperature: 1.150000 Total energy: -530.422668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.422668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.422668 (E_RNA) where: Base-Base interactions energy: -382.008 where: short stacking energy: -155.098 Base-Backbone interact. energy: -0.241 local terms energy: -148.173873 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -447.338721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.338721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.338721 (E_RNA) where: Base-Base interactions energy: -321.961 where: short stacking energy: -119.362 Base-Backbone interact. energy: 1.541 local terms energy: -126.918440 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -31.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -450.340690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.340690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.340690 (E_RNA) where: Base-Base interactions energy: -321.105 where: short stacking energy: -119.150 Base-Backbone interact. energy: -0.235 local terms energy: -128.999816 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -36.571 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -275.856918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.856918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.856918 (E_RNA) where: Base-Base interactions energy: -171.685 where: short stacking energy: -81.067 Base-Backbone interact. energy: -0.252 local terms energy: -103.919533 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -128.886305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.886305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.886305 (E_RNA) where: Base-Base interactions energy: -56.996 where: short stacking energy: -39.262 Base-Backbone interact. energy: -0.231 local terms energy: -71.659568 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: 3.526 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: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -577.970403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.970403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.970403 (E_RNA) where: Base-Base interactions energy: -416.693 where: short stacking energy: -171.232 Base-Backbone interact. energy: -0.675 local terms energy: -160.602179 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -554.042561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.042561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.042561 (E_RNA) where: Base-Base interactions energy: -394.796 where: short stacking energy: -157.630 Base-Backbone interact. energy: 0.284 local terms energy: -160.275358 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -560.162795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.162795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162795 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.003 local terms energy: -154.906954 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -27.842 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -25.243 tors. eta vs tors. theta energy: -48.879 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: 2 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -547.629119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.629119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.629119 (E_RNA) where: Base-Base interactions energy: -397.774 where: short stacking energy: -155.966 Base-Backbone interact. energy: -0.006 local terms energy: -149.848697 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -531.153282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.153282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.153282 (E_RNA) where: Base-Base interactions energy: -384.772 where: short stacking energy: -155.346 Base-Backbone interact. energy: -0.015 local terms energy: -146.366179 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -533.294297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.294297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.294297 (E_RNA) where: Base-Base interactions energy: -380.079 where: short stacking energy: -147.204 Base-Backbone interact. energy: -0.046 local terms energy: -153.169027 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -25.741 tors. eta vs tors. theta energy: -45.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -456.528464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.528464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.528464 (E_RNA) where: Base-Base interactions energy: -324.823 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.204 local terms energy: -131.501883 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -37.287 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: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -414.394796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.394796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.394796 (E_RNA) where: Base-Base interactions energy: -308.488 where: short stacking energy: -122.735 Base-Backbone interact. energy: -0.303 local terms energy: -105.604414 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -15.705 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -302.840506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.840506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.840506 (E_RNA) where: Base-Base interactions energy: -193.697 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.499 local terms energy: -108.643683 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -138.043130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.043130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.043130 (E_RNA) where: Base-Base interactions energy: -63.938 where: short stacking energy: -39.536 Base-Backbone interact. energy: 0.017 local terms energy: -74.122803 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -571.565804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.565804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.565804 (E_RNA) where: Base-Base interactions energy: -409.606 where: short stacking energy: -157.699 Base-Backbone interact. energy: -0.004 local terms energy: -162.300291 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -562.939169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.939169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.939169 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -166.006 Base-Backbone interact. energy: -0.289 local terms energy: -158.368008 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -28.341 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.804 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -550.460654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.460654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.460654 (E_RNA) where: Base-Base interactions energy: -395.214 where: short stacking energy: -150.758 Base-Backbone interact. energy: -0.000 local terms energy: -155.246264 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -50.248 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: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -550.606258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.606258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.606258 (E_RNA) where: Base-Base interactions energy: -392.061 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.001 local terms energy: -158.655551 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -48.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -535.680560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.680560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.680560 (E_RNA) where: Base-Base interactions energy: -380.587 where: short stacking energy: -145.334 Base-Backbone interact. energy: -0.003 local terms energy: -155.091073 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -535.585493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.585493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.585493 (E_RNA) where: Base-Base interactions energy: -378.304 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.003 local terms energy: -157.278638 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -46.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -414.146479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.146479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.146479 (E_RNA) where: Base-Base interactions energy: -291.289 where: short stacking energy: -113.138 Base-Backbone interact. energy: -0.233 local terms energy: -123.885414 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -29.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -422.338025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.338025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.338025 (E_RNA) where: Base-Base interactions energy: -296.827 where: short stacking energy: -117.094 Base-Backbone interact. energy: -0.338 local terms energy: -125.172601 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -31.835 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -305.406745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.406745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.406745 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -77.236 Base-Backbone interact. energy: 1.380 local terms energy: -105.980646 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -23.653 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: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -120.138936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.138936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.138936 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.202 local terms energy: -76.783777 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: 2.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -561.282019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.282019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.282019 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.020 local terms energy: -158.923382 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -49.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -552.684142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.684142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.684142 (E_RNA) where: Base-Base interactions energy: -398.042 where: short stacking energy: -154.042 Base-Backbone interact. energy: 0.880 local terms energy: -155.522144 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -24.033 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -549.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.352676 (E_RNA) where: Base-Base interactions energy: -389.330 where: short stacking energy: -153.501 Base-Backbone interact. energy: -0.012 local terms energy: -160.010197 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -26.446 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -535.001621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.001621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.001621 (E_RNA) where: Base-Base interactions energy: -386.267 where: short stacking energy: -151.479 Base-Backbone interact. energy: 0.965 local terms energy: -149.699752 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -24.967 tors. eta vs tors. theta energy: -48.671 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: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -532.683022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.683022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.683022 (E_RNA) where: Base-Base interactions energy: -388.845 where: short stacking energy: -152.442 Base-Backbone interact. energy: -0.013 local terms energy: -143.825257 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -48.580 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: 353 Temperature: 1.150000 Total energy: -532.609375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.609375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.609375 (E_RNA) where: Base-Base interactions energy: -380.002 where: short stacking energy: -146.730 Base-Backbone interact. energy: -0.001 local terms energy: -152.606449 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -434.973676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.973676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.973676 (E_RNA) where: Base-Base interactions energy: -300.120 where: short stacking energy: -117.087 Base-Backbone interact. energy: -0.523 local terms energy: -134.330955 where: bonds (distance) C4'-P energy: -27.583 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -433.802531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.802531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.802531 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -118.455 Base-Backbone interact. energy: 1.298 local terms energy: -115.027694 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -12.289 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -313.200958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.200958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.200958 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -82.943 Base-Backbone interact. energy: -0.517 local terms energy: -103.586475 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -130.493389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.493389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.493389 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -45.991 Base-Backbone interact. energy: 2.145 local terms energy: -79.289750 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -5.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -572.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.695981 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -159.040 Base-Backbone interact. energy: -0.929 local terms energy: -164.852783 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.220 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: 2.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -556.420885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.420885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.420885 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.001 local terms energy: -153.862101 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -30.204 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -48.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -545.129022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.129022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.129022 (E_RNA) where: Base-Base interactions energy: -395.278 where: short stacking energy: -157.181 Base-Backbone interact. energy: -0.459 local terms energy: -149.391835 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -45.120 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -550.200255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.200255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.200255 (E_RNA) where: Base-Base interactions energy: -380.759 where: short stacking energy: -152.883 Base-Backbone interact. energy: -0.001 local terms energy: -169.440085 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -36.213 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -539.494527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.494527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.494527 (E_RNA) where: Base-Base interactions energy: -392.809 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.331 local terms energy: -146.354234 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -47.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -521.991189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991189 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -138.675 Base-Backbone interact. energy: -0.241 local terms energy: -153.218140 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -45.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -434.003557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.003557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.003557 (E_RNA) where: Base-Base interactions energy: -312.163 where: short stacking energy: -111.227 Base-Backbone interact. energy: 1.306 local terms energy: -123.146664 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -417.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.602317 (E_RNA) where: Base-Base interactions energy: -301.660 where: short stacking energy: -114.514 Base-Backbone interact. energy: -0.732 local terms energy: -115.479074 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -26.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -270.427307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.427307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.427307 (E_RNA) where: Base-Base interactions energy: -168.787 where: short stacking energy: -76.288 Base-Backbone interact. energy: -0.931 local terms energy: -100.708924 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -9.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -131.971358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.971358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.971358 (E_RNA) where: Base-Base interactions energy: -53.727 where: short stacking energy: -47.147 Base-Backbone interact. energy: -0.259 local terms energy: -77.985775 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -569.986985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.986985 (E_RNA) where: Base-Base interactions energy: -404.371 where: short stacking energy: -158.724 Base-Backbone interact. energy: -0.002 local terms energy: -167.218833 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.223 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: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -545.853239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.853239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.853239 (E_RNA) where: Base-Base interactions energy: -389.803 where: short stacking energy: -149.184 Base-Backbone interact. energy: -0.047 local terms energy: -156.003023 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -44.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -551.660371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.660371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.660371 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -153.363 Base-Backbone interact. energy: -0.011 local terms energy: -160.321538 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -48.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -539.873161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.873161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.873161 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.049 local terms energy: -147.196123 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -47.744 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -545.996063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.996063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.996063 (E_RNA) where: Base-Base interactions energy: -393.635 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.051 local terms energy: -153.050551 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -44.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -507.743035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.743035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.743035 (E_RNA) where: Base-Base interactions energy: -361.855 where: short stacking energy: -137.755 Base-Backbone interact. energy: -0.004 local terms energy: -145.883471 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -439.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.160772 (E_RNA) where: Base-Base interactions energy: -307.010 where: short stacking energy: -124.071 Base-Backbone interact. energy: 0.454 local terms energy: -132.605393 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -421.640002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.640002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.640002 (E_RNA) where: Base-Base interactions energy: -317.361 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.175 local terms energy: -104.104623 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -30.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -297.793503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.793503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.793503 (E_RNA) where: Base-Base interactions energy: -186.101 where: short stacking energy: -72.384 Base-Backbone interact. energy: -0.163 local terms energy: -111.932999 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -14.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -135.122685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.122685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.122685 (E_RNA) where: Base-Base interactions energy: -49.888 where: short stacking energy: -29.837 Base-Backbone interact. energy: -1.102 local terms energy: -84.132475 where: bonds (distance) C4'-P energy: -29.918 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -563.687580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.687580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.687580 (E_RNA) where: Base-Base interactions energy: -403.084 where: short stacking energy: -158.093 Base-Backbone interact. energy: -0.003 local terms energy: -161.207674 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -48.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -561.498007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.498007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.498007 (E_RNA) where: Base-Base interactions energy: -399.132 where: short stacking energy: -151.886 Base-Backbone interact. energy: 0.666 local terms energy: -163.032202 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.067 flat angles C4'-P-C4' energy: -34.673 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -47.954 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: 5 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -545.099016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099016 (E_RNA) where: Base-Base interactions energy: -393.680 where: short stacking energy: -159.964 Base-Backbone interact. energy: -0.026 local terms energy: -151.392729 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -50.240 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: 10 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -537.950594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.950594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.950594 (E_RNA) where: Base-Base interactions energy: -396.640 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.001 local terms energy: -144.369554 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -541.548136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.548136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.548136 (E_RNA) where: Base-Base interactions energy: -390.374 where: short stacking energy: -145.173 Base-Backbone interact. energy: -0.040 local terms energy: -151.134109 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -47.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -525.528661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.528661 (E_RNA) where: Base-Base interactions energy: -387.270 where: short stacking energy: -154.085 Base-Backbone interact. energy: -0.002 local terms energy: -138.256285 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -16.235 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -437.521906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.521906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.521906 (E_RNA) where: Base-Base interactions energy: -316.838 where: short stacking energy: -114.303 Base-Backbone interact. energy: 0.084 local terms energy: -120.767983 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -28.264 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: 8, replica: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -425.957854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.957854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.957854 (E_RNA) where: Base-Base interactions energy: -308.092 where: short stacking energy: -115.024 Base-Backbone interact. energy: -0.172 local terms energy: -117.693430 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -27.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -294.311453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.311453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.311453 (E_RNA) where: Base-Base interactions energy: -185.355 where: short stacking energy: -68.448 Base-Backbone interact. energy: 0.766 local terms energy: -109.723047 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -123.885338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.885338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.885338 (E_RNA) where: Base-Base interactions energy: -38.736 where: short stacking energy: -27.641 Base-Backbone interact. energy: -1.000 local terms energy: -84.149521 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -575.093364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.093364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.093364 (E_RNA) where: Base-Base interactions energy: -402.167 where: short stacking energy: -163.269 Base-Backbone interact. energy: -0.004 local terms energy: -172.923284 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -29.418 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -549.605269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.605269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605269 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.002 local terms energy: -151.459466 where: bonds (distance) C4'-P energy: -24.155 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -49.877 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: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -548.808360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.808360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.808360 (E_RNA) where: Base-Base interactions energy: -392.321 where: short stacking energy: -156.711 Base-Backbone interact. energy: -0.289 local terms energy: -156.198129 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -542.943941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.943941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.943941 (E_RNA) where: Base-Base interactions energy: -397.777 where: short stacking energy: -158.034 Base-Backbone interact. energy: -0.579 local terms energy: -144.588144 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -45.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -541.081537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.081537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.081537 (E_RNA) where: Base-Base interactions energy: -388.558 where: short stacking energy: -151.154 Base-Backbone interact. energy: -0.109 local terms energy: -152.518480 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -47.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -512.479025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.479025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.479025 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -157.134 Base-Backbone interact. energy: -0.138 local terms energy: -131.514976 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -44.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -446.538406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.538406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.538406 (E_RNA) where: Base-Base interactions energy: -324.732 where: short stacking energy: -115.504 Base-Backbone interact. energy: 0.221 local terms energy: -122.568386 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -31.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -433.267687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.267687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.267687 (E_RNA) where: Base-Base interactions energy: -305.827 where: short stacking energy: -112.406 Base-Backbone interact. energy: 0.027 local terms energy: -127.467740 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -32.092 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -306.795783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.795783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.795783 (E_RNA) where: Base-Base interactions energy: -205.248 where: short stacking energy: -84.103 Base-Backbone interact. energy: -0.663 local terms energy: -100.884763 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -17.812 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: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -127.230237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230237 (E_RNA) where: Base-Base interactions energy: -50.287 where: short stacking energy: -30.472 Base-Backbone interact. energy: 0.207 local terms energy: -77.149707 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: 4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -553.998534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.998534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998534 (E_RNA) where: Base-Base interactions energy: -390.095 where: short stacking energy: -157.976 Base-Backbone interact. energy: -0.014 local terms energy: -163.888802 where: bonds (distance) C4'-P energy: -33.769 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -48.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -558.203514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.203514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.203514 (E_RNA) where: Base-Base interactions energy: -398.421 where: short stacking energy: -156.190 Base-Backbone interact. energy: -0.417 local terms energy: -159.602821 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -546.163628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.163628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163628 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.014 local terms energy: -152.439378 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -44.962 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: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -533.864093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.864093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.864093 (E_RNA) where: Base-Base interactions energy: -384.900 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.909 local terms energy: -148.054304 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -529.659558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.659558 (E_RNA) where: Base-Base interactions energy: -379.470 where: short stacking energy: -146.631 Base-Backbone interact. energy: -0.691 local terms energy: -149.499242 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -47.696 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -534.801525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.801525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.801525 (E_RNA) where: Base-Base interactions energy: -389.575 where: short stacking energy: -148.630 Base-Backbone interact. energy: -0.177 local terms energy: -146.148076 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -43.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -460.982140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.982140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.982140 (E_RNA) where: Base-Base interactions energy: -342.263 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.116 local terms energy: -118.603643 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -455.997105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.997105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.997105 (E_RNA) where: Base-Base interactions energy: -324.655 where: short stacking energy: -120.533 Base-Backbone interact. energy: -0.301 local terms energy: -131.041293 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -32.963 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: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -300.496429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.496429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.496429 (E_RNA) where: Base-Base interactions energy: -198.535 where: short stacking energy: -77.945 Base-Backbone interact. energy: 3.001 local terms energy: -104.962487 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -19.414 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -132.439435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.439435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.439435 (E_RNA) where: Base-Base interactions energy: -45.826 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.410 local terms energy: -86.699042 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.356 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: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -565.486090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.486090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.486090 (E_RNA) where: Base-Base interactions energy: -406.688 where: short stacking energy: -166.325 Base-Backbone interact. energy: -0.316 local terms energy: -158.482043 where: bonds (distance) C4'-P energy: -29.160 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -556.678611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.678611 (E_RNA) where: Base-Base interactions energy: -402.558 where: short stacking energy: -160.206 Base-Backbone interact. energy: -0.228 local terms energy: -154.906324 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -33.720 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -544.316066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.316066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316066 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.123 local terms energy: -151.066571 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -538.573203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.573203 (E_RNA) where: Base-Base interactions energy: -388.370 where: short stacking energy: -145.557 Base-Backbone interact. energy: -0.068 local terms energy: -150.135068 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -24.257 tors. eta vs tors. theta energy: -46.132 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: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -528.033243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.033243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.033243 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -148.174 Base-Backbone interact. energy: -0.577 local terms energy: -152.834014 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -45.580 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -541.371707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.371707 (E_RNA) where: Base-Base interactions energy: -388.743 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.013 local terms energy: -154.102715 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -42.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -459.835355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.835355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.835355 (E_RNA) where: Base-Base interactions energy: -331.108 where: short stacking energy: -125.810 Base-Backbone interact. energy: -0.582 local terms energy: -128.145905 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -448.209292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.209292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.209292 (E_RNA) where: Base-Base interactions energy: -326.693 where: short stacking energy: -118.913 Base-Backbone interact. energy: -0.150 local terms energy: -121.366208 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -30.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -336.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.648508 (E_RNA) where: Base-Base interactions energy: -218.900 where: short stacking energy: -104.773 Base-Backbone interact. energy: -0.114 local terms energy: -117.635199 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -28.953 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: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -167.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.000885 (E_RNA) where: Base-Base interactions energy: -76.370 where: short stacking energy: -43.137 Base-Backbone interact. energy: -1.090 local terms energy: -89.541077 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -4.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -564.165037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.165037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.165037 (E_RNA) where: Base-Base interactions energy: -400.144 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.092 local terms energy: -163.929501 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -552.666192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.666192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666192 (E_RNA) where: Base-Base interactions energy: -400.049 where: short stacking energy: -161.698 Base-Backbone interact. energy: -0.002 local terms energy: -152.615474 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -551.112312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.112312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.112312 (E_RNA) where: Base-Base interactions energy: -400.323 where: short stacking energy: -157.455 Base-Backbone interact. energy: -0.001 local terms energy: -150.788355 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -34.888 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -531.436127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.436127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.436127 (E_RNA) where: Base-Base interactions energy: -383.265 where: short stacking energy: -148.915 Base-Backbone interact. energy: -0.311 local terms energy: -147.860108 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -29.621 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -43.366 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -530.414479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.414479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.414479 (E_RNA) where: Base-Base interactions energy: -380.645 where: short stacking energy: -145.598 Base-Backbone interact. energy: -0.241 local terms energy: -149.529327 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -45.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -541.211451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.211451 (E_RNA) where: Base-Base interactions energy: -384.430 where: short stacking energy: -146.715 Base-Backbone interact. energy: -0.616 local terms energy: -156.166027 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -430.569497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.569497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.569497 (E_RNA) where: Base-Base interactions energy: -301.911 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.071 local terms energy: -128.587805 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.465 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -444.948698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.948698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.948698 (E_RNA) where: Base-Base interactions energy: -327.242 where: short stacking energy: -126.602 Base-Backbone interact. energy: 0.010 local terms energy: -117.716113 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -30.762 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: 1 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -312.620825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.620825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.620825 (E_RNA) where: Base-Base interactions energy: -198.624 where: short stacking energy: -92.962 Base-Backbone interact. energy: -0.711 local terms energy: -113.470214 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -201.673705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673705 (E_RNA) where: Base-Base interactions energy: -106.234 where: short stacking energy: -51.356 Base-Backbone interact. energy: 0.371 local terms energy: -95.810568 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -571.524157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.524157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.524157 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.005 local terms energy: -164.739979 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.491 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -52.771 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -560.939757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.939757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.939757 (E_RNA) where: Base-Base interactions energy: -401.949 where: short stacking energy: -162.080 Base-Backbone interact. energy: -0.001 local terms energy: -158.990234 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -546.597766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.597766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.597766 (E_RNA) where: Base-Base interactions energy: -396.084 where: short stacking energy: -155.043 Base-Backbone interact. energy: -0.036 local terms energy: -150.477985 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -46.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -539.913286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.913286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.913286 (E_RNA) where: Base-Base interactions energy: -379.668 where: short stacking energy: -147.133 Base-Backbone interact. energy: -0.010 local terms energy: -160.273517 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -528.780355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.780355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.780355 (E_RNA) where: Base-Base interactions energy: -389.742 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.001 local terms energy: -139.036624 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -45.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -541.040713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.040713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.040713 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -150.496 Base-Backbone interact. energy: -0.002 local terms energy: -153.969731 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -27.346 tors. eta vs tors. theta energy: -47.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -436.481057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.481057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.481057 (E_RNA) where: Base-Base interactions energy: -311.451 where: short stacking energy: -110.992 Base-Backbone interact. energy: 2.498 local terms energy: -127.528029 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -424.433109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.433109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.433109 (E_RNA) where: Base-Base interactions energy: -309.367 where: short stacking energy: -116.335 Base-Backbone interact. energy: -1.215 local terms energy: -113.850739 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -315.504710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.504710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.504710 (E_RNA) where: Base-Base interactions energy: -204.486 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.015 local terms energy: -111.787868 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -214.037766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.037766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.037766 (E_RNA) where: Base-Base interactions energy: -116.364 where: short stacking energy: -48.965 Base-Backbone interact. energy: -0.541 local terms energy: -97.739512 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: 0.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -571.133329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.133329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.133329 (E_RNA) where: Base-Base interactions energy: -402.513 where: short stacking energy: -158.343 Base-Backbone interact. energy: -0.168 local terms energy: -168.452216 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -33.732 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -560.398461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.398461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.398461 (E_RNA) where: Base-Base interactions energy: -398.172 where: short stacking energy: -159.343 Base-Backbone interact. energy: 2.461 local terms energy: -164.687562 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -539.211533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.211533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211533 (E_RNA) where: Base-Base interactions energy: -384.522 where: short stacking energy: -147.139 Base-Backbone interact. energy: -0.002 local terms energy: -154.983630 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -535.250124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.250124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.250124 (E_RNA) where: Base-Base interactions energy: -385.204 where: short stacking energy: -148.912 Base-Backbone interact. energy: -0.003 local terms energy: -150.043123 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -541.989094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.989094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.989094 (E_RNA) where: Base-Base interactions energy: -384.872 where: short stacking energy: -151.420 Base-Backbone interact. energy: -0.003 local terms energy: -157.113562 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -49.803 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -515.629642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.629642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.629642 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -143.759 Base-Backbone interact. energy: -0.590 local terms energy: -142.346688 where: bonds (distance) C4'-P energy: -25.413 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -44.361 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -425.113683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.113683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.113683 (E_RNA) where: Base-Base interactions energy: -306.757 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.126 local terms energy: -118.231198 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -442.322144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.322144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.322144 (E_RNA) where: Base-Base interactions energy: -314.432 where: short stacking energy: -119.672 Base-Backbone interact. energy: -0.147 local terms energy: -127.742857 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -32.111 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -295.254476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.254476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.254476 (E_RNA) where: Base-Base interactions energy: -178.689 where: short stacking energy: -67.759 Base-Backbone interact. energy: -0.207 local terms energy: -116.358677 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -14.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -204.104669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.104669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.104669 (E_RNA) where: Base-Base interactions energy: -104.461 where: short stacking energy: -58.764 Base-Backbone interact. energy: -0.303 local terms energy: -99.341456 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -558.378234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.378234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.378234 (E_RNA) where: Base-Base interactions energy: -400.953 where: short stacking energy: -160.006 Base-Backbone interact. energy: -0.003 local terms energy: -157.421959 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -545.446673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.446673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.446673 (E_RNA) where: Base-Base interactions energy: -389.381 where: short stacking energy: -152.772 Base-Backbone interact. energy: -0.007 local terms energy: -158.496042 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -549.195679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.195679 (E_RNA) where: Base-Base interactions energy: -387.393 where: short stacking energy: -159.119 Base-Backbone interact. energy: -0.193 local terms energy: -161.609643 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -550.003444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.003444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.003444 (E_RNA) where: Base-Base interactions energy: -394.155 where: short stacking energy: -156.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.847564 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -25.990 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -537.509936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.509936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.509936 (E_RNA) where: Base-Base interactions energy: -389.951 where: short stacking energy: -149.635 Base-Backbone interact. energy: -0.015 local terms energy: -147.543667 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -522.730069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.730069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.730069 (E_RNA) where: Base-Base interactions energy: -380.378 where: short stacking energy: -145.702 Base-Backbone interact. energy: -0.003 local terms energy: -142.348622 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -409.952577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.952577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.952577 (E_RNA) where: Base-Base interactions energy: -286.084 where: short stacking energy: -104.810 Base-Backbone interact. energy: -1.380 local terms energy: -122.488629 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -450.559440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.559440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.559440 (E_RNA) where: Base-Base interactions energy: -324.526 where: short stacking energy: -121.242 Base-Backbone interact. energy: -1.805 local terms energy: -124.228669 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -31.525 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: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -281.551313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.551313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.551313 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -75.769 Base-Backbone interact. energy: -1.975 local terms energy: -98.856121 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -194.860495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.860495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.860495 (E_RNA) where: Base-Base interactions energy: -109.769 where: short stacking energy: -49.703 Base-Backbone interact. energy: -0.185 local terms energy: -86.932130 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -564.031664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.031664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.031664 (E_RNA) where: Base-Base interactions energy: -403.699 where: short stacking energy: -156.208 Base-Backbone interact. energy: -0.165 local terms energy: -161.127176 where: bonds (distance) C4'-P energy: -31.086 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -561.068024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068024 (E_RNA) where: Base-Base interactions energy: -403.062 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.044 local terms energy: -157.962806 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -49.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -542.704778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.704778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.704778 (E_RNA) where: Base-Base interactions energy: -386.416 where: short stacking energy: -145.086 Base-Backbone interact. energy: -0.001 local terms energy: -157.452292 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -45.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -548.733280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.733280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.733280 (E_RNA) where: Base-Base interactions energy: -392.946 where: short stacking energy: -160.502 Base-Backbone interact. energy: -0.003 local terms energy: -155.785018 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -25.046 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -535.626657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.626657 (E_RNA) where: Base-Base interactions energy: -387.494 where: short stacking energy: -154.414 Base-Backbone interact. energy: -0.017 local terms energy: -148.115422 where: bonds (distance) C4'-P energy: -30.176 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -43.527 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: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -534.664611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.664611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.664611 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -148.164 Base-Backbone interact. energy: -0.038 local terms energy: -149.183157 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -46.384 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: 364 Temperature: 1.200000 Total energy: -450.485851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.485851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.485851 (E_RNA) where: Base-Base interactions energy: -315.498 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.349 local terms energy: -134.639234 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -28.169 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -379.205799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.205799 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -97.105 Base-Backbone interact. energy: -0.789 local terms energy: -119.475868 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -23.228 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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -279.460515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.460515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460515 (E_RNA) where: Base-Base interactions energy: -179.445 where: short stacking energy: -75.139 Base-Backbone interact. energy: -0.372 local terms energy: -99.643145 where: bonds (distance) C4'-P energy: -14.883 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -18.527 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: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -156.139752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.139752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.139752 (E_RNA) where: Base-Base interactions energy: -76.393 where: short stacking energy: -49.638 Base-Backbone interact. energy: 0.117 local terms energy: -79.863832 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -7.763 tors. eta vs tors. theta energy: -2.620 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: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -568.219568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.219568 (E_RNA) where: Base-Base interactions energy: -397.827 where: short stacking energy: -155.487 Base-Backbone interact. energy: -0.478 local terms energy: -169.915385 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -554.250456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.250456 (E_RNA) where: Base-Base interactions energy: -392.982 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.012 local terms energy: -161.256209 where: bonds (distance) C4'-P energy: -30.854 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -34.103 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -549.406690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.406690 (E_RNA) where: Base-Base interactions energy: -384.563 where: short stacking energy: -150.567 Base-Backbone interact. energy: -0.575 local terms energy: -164.268441 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -537.719535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.719535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.719535 (E_RNA) where: Base-Base interactions energy: -380.366 where: short stacking energy: -152.622 Base-Backbone interact. energy: -0.063 local terms energy: -157.289826 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -43.626 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: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -537.657175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.657175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.657175 (E_RNA) where: Base-Base interactions energy: -383.046 where: short stacking energy: -145.089 Base-Backbone interact. energy: 1.064 local terms energy: -155.675233 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -43.442 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: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -532.791086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.791086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.791086 (E_RNA) where: Base-Base interactions energy: -394.219 where: short stacking energy: -152.091 Base-Backbone interact. energy: -0.001 local terms energy: -138.571735 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -45.005 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: 365 Temperature: 1.200000 Total energy: -462.619665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.619665 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -123.193 Base-Backbone interact. energy: -2.174 local terms energy: -111.582865 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -33.086 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: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -412.387822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.387822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.387822 (E_RNA) where: Base-Base interactions energy: -305.303 where: short stacking energy: -106.986 Base-Backbone interact. energy: -0.240 local terms energy: -106.844521 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -288.873007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.873007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.873007 (E_RNA) where: Base-Base interactions energy: -184.764 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.998 local terms energy: -103.110174 where: bonds (distance) C4'-P energy: -27.546 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -140.804674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.804674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.804674 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -38.673 Base-Backbone interact. energy: 1.288 local terms energy: -87.557700 where: bonds (distance) C4'-P energy: -32.345 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: 1.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -559.880351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.880351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.880351 (E_RNA) where: Base-Base interactions energy: -410.248 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.021 local terms energy: -149.611754 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -545.099110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.099110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.099110 (E_RNA) where: Base-Base interactions energy: -393.788 where: short stacking energy: -152.522 Base-Backbone interact. energy: 0.405 local terms energy: -151.715911 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -45.682 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: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -553.165532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.165532 (E_RNA) where: Base-Base interactions energy: -394.863 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.014 local terms energy: -158.451468 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -51.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -541.366962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.366962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.366962 (E_RNA) where: Base-Base interactions energy: -385.456 where: short stacking energy: -151.049 Base-Backbone interact. energy: -0.239 local terms energy: -155.671532 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -530.745245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.745245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.745245 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.006 local terms energy: -134.524108 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -47.207 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -529.604726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.604726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.604726 (E_RNA) where: Base-Base interactions energy: -387.757 where: short stacking energy: -156.304 Base-Backbone interact. energy: -0.145 local terms energy: -141.701888 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -48.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -483.138290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.138290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.138290 (E_RNA) where: Base-Base interactions energy: -350.129 where: short stacking energy: -128.199 Base-Backbone interact. energy: 0.966 local terms energy: -133.975475 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -39.282 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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -412.488085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.488085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.488085 (E_RNA) where: Base-Base interactions energy: -291.070 where: short stacking energy: -107.540 Base-Backbone interact. energy: 3.164 local terms energy: -124.582370 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -34.428 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -322.635154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.635154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.635154 (E_RNA) where: Base-Base interactions energy: -218.792 where: short stacking energy: -91.566 Base-Backbone interact. energy: -0.482 local terms energy: -103.360997 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -126.276779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276779 (E_RNA) where: Base-Base interactions energy: -49.432 where: short stacking energy: -37.741 Base-Backbone interact. energy: -0.886 local terms energy: -75.958487 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: 6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -568.670383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670383 (E_RNA) where: Base-Base interactions energy: -411.456 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.001 local terms energy: -157.215917 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -555.387195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.387195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.387195 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.001 local terms energy: -155.577467 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.668 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -550.781652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.781652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.781652 (E_RNA) where: Base-Base interactions energy: -391.857 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.239 local terms energy: -161.014513 where: bonds (distance) C4'-P energy: -28.770 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -536.854906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.854906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.854906 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -151.562 Base-Backbone interact. energy: -0.292 local terms energy: -152.240226 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -22.946 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -538.320707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.320707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.320707 (E_RNA) where: Base-Base interactions energy: -392.799 where: short stacking energy: -153.642 Base-Backbone interact. energy: -0.282 local terms energy: -145.799781 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -50.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -479.443633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.443633 (E_RNA) where: Base-Base interactions energy: -340.725 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.583 local terms energy: -138.135925 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -42.471 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: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -521.992008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.992008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.992008 (E_RNA) where: Base-Base interactions energy: -373.142 where: short stacking energy: -148.666 Base-Backbone interact. energy: -0.001 local terms energy: -148.848522 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -22.004 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: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -398.407323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.407323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.407323 (E_RNA) where: Base-Base interactions energy: -282.254 where: short stacking energy: -112.695 Base-Backbone interact. energy: 2.296 local terms energy: -118.449386 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -20.883 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: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -318.631132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.631132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.631132 (E_RNA) where: Base-Base interactions energy: -205.785 where: short stacking energy: -93.129 Base-Backbone interact. energy: -0.374 local terms energy: -112.472578 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -144.457046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.457046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.457046 (E_RNA) where: Base-Base interactions energy: -70.040 where: short stacking energy: -49.285 Base-Backbone interact. energy: -0.883 local terms energy: -73.534008 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -22.197 flat angles P-C4'-P energy: 5.482 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -559.073718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.073718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.073718 (E_RNA) where: Base-Base interactions energy: -409.436 where: short stacking energy: -163.693 Base-Backbone interact. energy: -0.616 local terms energy: -149.021159 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -51.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -563.133029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.133029 (E_RNA) where: Base-Base interactions energy: -395.040 where: short stacking energy: -154.725 Base-Backbone interact. energy: -0.283 local terms energy: -168.525642 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -557.527367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.527367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.527367 (E_RNA) where: Base-Base interactions energy: -392.863 where: short stacking energy: -150.048 Base-Backbone interact. energy: -0.002 local terms energy: -165.951688 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -29.184 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -537.168515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.168515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.168515 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.242 local terms energy: -152.276962 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -48.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -546.898640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.898640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.898640 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.043 local terms energy: -153.532279 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -475.884150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.884150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.884150 (E_RNA) where: Base-Base interactions energy: -349.039 where: short stacking energy: -132.660 Base-Backbone interact. energy: -1.239 local terms energy: -125.606969 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.229 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: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -529.690511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.690511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.690511 (E_RNA) where: Base-Base interactions energy: -391.259 where: short stacking energy: -155.675 Base-Backbone interact. energy: -0.002 local terms energy: -138.429215 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -46.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -398.049457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.049457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.049457 (E_RNA) where: Base-Base interactions energy: -275.497 where: short stacking energy: -112.531 Base-Backbone interact. energy: -1.024 local terms energy: -123.118424 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -309.189833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.189833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.189833 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -90.377 Base-Backbone interact. energy: -1.663 local terms energy: -108.140338 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -21.142 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: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -121.736434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.736434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.736434 (E_RNA) where: Base-Base interactions energy: -34.571 where: short stacking energy: -32.023 Base-Backbone interact. energy: 0.707 local terms energy: -89.369325 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -4.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -561.352298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.352298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.352298 (E_RNA) where: Base-Base interactions energy: -401.315 where: short stacking energy: -157.620 Base-Backbone interact. energy: -0.008 local terms energy: -160.028960 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -49.109 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: 10 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -559.842813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.842813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.842813 (E_RNA) where: Base-Base interactions energy: -395.979 where: short stacking energy: -158.199 Base-Backbone interact. energy: -0.044 local terms energy: -164.069711 where: bonds (distance) C4'-P energy: -30.279 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -32.426 flat angles P-C4'-P energy: -22.932 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -549.484508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.484508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.484508 (E_RNA) where: Base-Base interactions energy: -397.727 where: short stacking energy: -156.263 Base-Backbone interact. energy: -0.993 local terms energy: -151.404884 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -48.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -549.526683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.526683 (E_RNA) where: Base-Base interactions energy: -402.611 where: short stacking energy: -162.910 Base-Backbone interact. energy: 0.118 local terms energy: -147.033600 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.652 tors. eta vs tors. theta energy: -48.932 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: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -531.621425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.621425 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.079 local terms energy: -149.105177 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -45.580 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -525.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.889428 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.013 local terms energy: -143.615747 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -440.334935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.334935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.334935 (E_RNA) where: Base-Base interactions energy: -328.121 where: short stacking energy: -125.620 Base-Backbone interact. energy: 1.155 local terms energy: -113.368496 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -28.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -383.140364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.140364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.140364 (E_RNA) where: Base-Base interactions energy: -273.600 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.588 local terms energy: -110.292769 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -295.553101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.553101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.553101 (E_RNA) where: Base-Base interactions energy: -198.072 where: short stacking energy: -79.311 Base-Backbone interact. energy: -0.553 local terms energy: -96.928712 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -13.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -126.174513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.174513 (E_RNA) where: Base-Base interactions energy: -43.524 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.194 local terms energy: -82.456721 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -22.352 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: 4.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -555.137540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.137540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.137540 (E_RNA) where: Base-Base interactions energy: -405.063 where: short stacking energy: -160.526 Base-Backbone interact. energy: -0.413 local terms energy: -150.933129 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -46.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -559.514996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.514996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.514996 (E_RNA) where: Base-Base interactions energy: -399.011 where: short stacking energy: -156.057 Base-Backbone interact. energy: -0.007 local terms energy: -160.497084 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -33.303 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -25.937 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -558.280631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.280631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.280631 (E_RNA) where: Base-Base interactions energy: -393.487 where: short stacking energy: -158.257 Base-Backbone interact. energy: -0.012 local terms energy: -164.781489 where: bonds (distance) C4'-P energy: -28.061 bonds (distance) P-C4' energy: -34.309 flat angles C4'-P-C4' energy: -35.182 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -45.729 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: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -532.404235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.404235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.404235 (E_RNA) where: Base-Base interactions energy: -391.902 where: short stacking energy: -153.930 Base-Backbone interact. energy: -0.005 local terms energy: -142.123795 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: -44.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -530.164343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.164343 (E_RNA) where: Base-Base interactions energy: -387.940 where: short stacking energy: -151.412 Base-Backbone interact. energy: -0.002 local terms energy: -142.221965 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -30.534 flat angles P-C4'-P energy: -20.872 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: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -539.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.452820 (E_RNA) where: Base-Base interactions energy: -388.613 where: short stacking energy: -154.695 Base-Backbone interact. energy: -0.003 local terms energy: -150.836782 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -49.111 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: 4 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -440.530660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.530660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.530660 (E_RNA) where: Base-Base interactions energy: -314.113 where: short stacking energy: -121.612 Base-Backbone interact. energy: -1.108 local terms energy: -125.309188 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -31.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -411.571243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.571243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.571243 (E_RNA) where: Base-Base interactions energy: -290.990 where: short stacking energy: -109.624 Base-Backbone interact. energy: -0.914 local terms energy: -119.719793 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -28.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -303.487770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.487770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.487770 (E_RNA) where: Base-Base interactions energy: -200.933 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.300 local terms energy: -102.255148 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -19.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -125.015290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.015290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.015290 (E_RNA) where: Base-Base interactions energy: -45.610 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.895 local terms energy: -78.511069 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -570.446935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.446935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446935 (E_RNA) where: Base-Base interactions energy: -398.013 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.633 local terms energy: -171.801529 where: bonds (distance) C4'-P energy: -30.135 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -30.980 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -50.760 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: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -565.489924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.489924 (E_RNA) where: Base-Base interactions energy: -398.392 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.020 local terms energy: -167.077683 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -556.623466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.623466 (E_RNA) where: Base-Base interactions energy: -389.966 where: short stacking energy: -156.610 Base-Backbone interact. energy: -0.002 local terms energy: -166.654993 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -32.985 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -548.403180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.403180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.403180 (E_RNA) where: Base-Base interactions energy: -392.475 where: short stacking energy: -149.364 Base-Backbone interact. energy: -0.002 local terms energy: -156.741826 where: bonds (distance) C4'-P energy: -31.592 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.046 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: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -534.997161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.997161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.997161 (E_RNA) where: Base-Base interactions energy: -393.035 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.001 local terms energy: -141.960898 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -46.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -526.893366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.893366 (E_RNA) where: Base-Base interactions energy: -386.763 where: short stacking energy: -155.368 Base-Backbone interact. energy: -0.003 local terms energy: -140.128197 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -46.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -470.402275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.402275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.402275 (E_RNA) where: Base-Base interactions energy: -351.922 where: short stacking energy: -134.598 Base-Backbone interact. energy: -0.944 local terms energy: -117.536524 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -415.351263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.351263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.351263 (E_RNA) where: Base-Base interactions energy: -290.059 where: short stacking energy: -107.271 Base-Backbone interact. energy: 0.039 local terms energy: -125.368740 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -30.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -304.625678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.625678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.625678 (E_RNA) where: Base-Base interactions energy: -198.231 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.564 local terms energy: -105.830782 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -25.522 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -17.061 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: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -126.012754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.012754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.012754 (E_RNA) where: Base-Base interactions energy: -40.318 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.676 local terms energy: -87.502555 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.484 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -560.922080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.922080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922080 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -155.607 Base-Backbone interact. energy: -0.004 local terms energy: -162.578697 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -29.446 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -47.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -554.214110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.214110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214110 (E_RNA) where: Base-Base interactions energy: -394.615 where: short stacking energy: -154.235 Base-Backbone interact. energy: -0.006 local terms energy: -159.593428 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -46.857 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: 372 Temperature: 1.000000 Total energy: -567.128177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.128177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.128177 (E_RNA) where: Base-Base interactions energy: -412.424 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.413 local terms energy: -154.290460 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -23.954 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -551.911746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.911746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911746 (E_RNA) where: Base-Base interactions energy: -387.680 where: short stacking energy: -158.828 Base-Backbone interact. energy: -0.042 local terms energy: -164.189680 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -535.479070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.479070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.479070 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -150.325 Base-Backbone interact. energy: -0.002 local terms energy: -148.807264 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -47.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -526.696359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.696359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.696359 (E_RNA) where: Base-Base interactions energy: -378.533 where: short stacking energy: -146.166 Base-Backbone interact. energy: -0.008 local terms energy: -148.155447 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -46.689 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: 7, replica: 4 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -452.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.934421 (E_RNA) where: Base-Base interactions energy: -323.401 where: short stacking energy: -118.231 Base-Backbone interact. energy: 0.634 local terms energy: -130.166599 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -31.409 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: 3 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -406.206645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.206645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.206645 (E_RNA) where: Base-Base interactions energy: -296.889 where: short stacking energy: -116.775 Base-Backbone interact. energy: 2.556 local terms energy: -111.873933 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -272.143830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.143830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.143830 (E_RNA) where: Base-Base interactions energy: -179.232 where: short stacking energy: -73.942 Base-Backbone interact. energy: -0.653 local terms energy: -92.259192 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -120.894845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.894845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.894845 (E_RNA) where: Base-Base interactions energy: -43.099 where: short stacking energy: -33.331 Base-Backbone interact. energy: -0.539 local terms energy: -77.456033 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: 2.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -571.863630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.863630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.863630 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.080 local terms energy: -160.278089 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -48.956 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -568.363243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.363243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363243 (E_RNA) where: Base-Base interactions energy: -403.229 where: short stacking energy: -159.392 Base-Backbone interact. energy: -0.007 local terms energy: -165.126677 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -32.225 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -50.111 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: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -540.039316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.039316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.039316 (E_RNA) where: Base-Base interactions energy: -394.500 where: short stacking energy: -146.696 Base-Backbone interact. energy: 0.156 local terms energy: -146.671424 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -43.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -537.181218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.181218 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -146.176 Base-Backbone interact. energy: -0.013 local terms energy: -145.453400 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -44.543 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -542.171084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171084 (E_RNA) where: Base-Base interactions energy: -390.451 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.001 local terms energy: -153.616522 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -45.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -531.052557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.052557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.052557 (E_RNA) where: Base-Base interactions energy: -385.475 where: short stacking energy: -151.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.575232 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -478.127350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.127350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.127350 (E_RNA) where: Base-Base interactions energy: -350.094 where: short stacking energy: -128.076 Base-Backbone interact. energy: 1.174 local terms energy: -129.207142 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -23.868 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -409.794145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.794145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.794145 (E_RNA) where: Base-Base interactions energy: -295.473 where: short stacking energy: -114.964 Base-Backbone interact. energy: 0.323 local terms energy: -114.643764 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.824 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -276.066765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.066765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.066765 (E_RNA) where: Base-Base interactions energy: -186.198 where: short stacking energy: -85.145 Base-Backbone interact. energy: 0.275 local terms energy: -90.143846 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -20.366 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -124.010739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.010739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.010739 (E_RNA) where: Base-Base interactions energy: -47.578 where: short stacking energy: -37.791 Base-Backbone interact. energy: -1.821 local terms energy: -75.351441 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: 9.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -568.735940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.735940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.735940 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.001 local terms energy: -159.261492 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -565.001433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.001433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.001433 (E_RNA) where: Base-Base interactions energy: -403.528 where: short stacking energy: -158.209 Base-Backbone interact. energy: -0.042 local terms energy: -161.431460 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -50.376 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -541.447121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.447121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.447121 (E_RNA) where: Base-Base interactions energy: -392.014 where: short stacking energy: -154.579 Base-Backbone interact. energy: -0.630 local terms energy: -149.003609 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -535.230841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.230841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.230841 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -150.985 Base-Backbone interact. energy: -0.301 local terms energy: -148.997191 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -44.122 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: 5 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -519.659477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.659477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659477 (E_RNA) where: Base-Base interactions energy: -372.708 where: short stacking energy: -146.835 Base-Backbone interact. energy: -0.025 local terms energy: -146.926940 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -43.117 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: 7 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -541.528403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.528403 (E_RNA) where: Base-Base interactions energy: -392.149 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.304 local terms energy: -149.075574 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -483.218084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.218084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.218084 (E_RNA) where: Base-Base interactions energy: -365.525 where: short stacking energy: -137.848 Base-Backbone interact. energy: 0.499 local terms energy: -118.191570 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -18.687 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -424.346064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.346064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.346064 (E_RNA) where: Base-Base interactions energy: -307.362 where: short stacking energy: -117.228 Base-Backbone interact. energy: 8.045 local terms energy: -126.316865 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -273.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679322 (E_RNA) where: Base-Base interactions energy: -167.156 where: short stacking energy: -65.428 Base-Backbone interact. energy: 0.648 local terms energy: -107.171594 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -11.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -156.962491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.962491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.962491 (E_RNA) where: Base-Base interactions energy: -73.717 where: short stacking energy: -47.218 Base-Backbone interact. energy: -1.131 local terms energy: -83.565430 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -7.374 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -562.747050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.747050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.747050 (E_RNA) where: Base-Base interactions energy: -400.020 where: short stacking energy: -162.195 Base-Backbone interact. energy: -0.095 local terms energy: -163.406020 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -33.065 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -567.507168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507168 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.289 local terms energy: -163.657348 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -50.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -550.479025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.479025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.479025 (E_RNA) where: Base-Base interactions energy: -396.095 where: short stacking energy: -154.952 Base-Backbone interact. energy: -0.742 local terms energy: -153.665145 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -538.119470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.119470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119470 (E_RNA) where: Base-Base interactions energy: -388.485 where: short stacking energy: -157.664 Base-Backbone interact. energy: -0.617 local terms energy: -149.016947 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -46.687 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: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -538.712329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.712329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.712329 (E_RNA) where: Base-Base interactions energy: -378.210 where: short stacking energy: -147.275 Base-Backbone interact. energy: -0.006 local terms energy: -160.496524 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -45.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -479.630615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.630615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.630615 (E_RNA) where: Base-Base interactions energy: -355.088 where: short stacking energy: -129.199 Base-Backbone interact. energy: -0.903 local terms energy: -123.639749 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -34.528 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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -513.979247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.979247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.979247 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -141.641 Base-Backbone interact. energy: 2.051 local terms energy: -141.860945 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -46.607 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: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -406.750170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.750170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.750170 (E_RNA) where: Base-Base interactions energy: -289.457 where: short stacking energy: -111.267 Base-Backbone interact. energy: -1.873 local terms energy: -115.419653 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -320.023029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.023029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.023029 (E_RNA) where: Base-Base interactions energy: -215.901 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.540 local terms energy: -103.581886 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -21.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -130.651817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.651817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.651817 (E_RNA) where: Base-Base interactions energy: -45.498 where: short stacking energy: -29.780 Base-Backbone interact. energy: 0.352 local terms energy: -85.678547 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -16.785 tors. eta vs tors. theta energy: 1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -552.695460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.695460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.695460 (E_RNA) where: Base-Base interactions energy: -396.020 where: short stacking energy: -153.880 Base-Backbone interact. energy: -0.014 local terms energy: -158.767614 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -35.295 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -561.818450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.818450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.818450 (E_RNA) where: Base-Base interactions energy: -406.606 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.002 local terms energy: -155.210487 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -542.199891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.199891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199891 (E_RNA) where: Base-Base interactions energy: -382.595 where: short stacking energy: -147.046 Base-Backbone interact. energy: -0.823 local terms energy: -158.781282 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -541.169444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.169444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.169444 (E_RNA) where: Base-Base interactions energy: -394.502 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.176 local terms energy: -146.491121 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -481.077079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.077079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.077079 (E_RNA) where: Base-Base interactions energy: -357.272 where: short stacking energy: -138.261 Base-Backbone interact. energy: 13.505 local terms energy: -137.892672 where: bonds (distance) C4'-P energy: -29.273 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -537.580845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.580845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.580845 (E_RNA) where: Base-Base interactions energy: -384.805 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.004 local terms energy: -153.312670 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -45.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -531.654461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.654461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.654461 (E_RNA) where: Base-Base interactions energy: -383.902 where: short stacking energy: -153.308 Base-Backbone interact. energy: -0.127 local terms energy: -147.625499 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -25.901 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -47.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -411.956929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.956929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.956929 (E_RNA) where: Base-Base interactions energy: -279.752 where: short stacking energy: -98.663 Base-Backbone interact. energy: -0.147 local terms energy: -132.057874 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -296.284633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.284633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.284633 (E_RNA) where: Base-Base interactions energy: -189.453 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.701 local terms energy: -106.131322 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -136.003152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.003152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.003152 (E_RNA) where: Base-Base interactions energy: -61.936 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.726 local terms energy: -73.341799 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: 4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -560.759805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.759805 (E_RNA) where: Base-Base interactions energy: -398.080 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.001 local terms energy: -162.679188 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -26.323 tors. eta vs tors. theta energy: -47.242 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: 377 Temperature: 0.950000 Total energy: -564.682948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.682948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.682948 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.006 local terms energy: -158.931031 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -555.357692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.357692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.357692 (E_RNA) where: Base-Base interactions energy: -395.968 where: short stacking energy: -155.830 Base-Backbone interact. energy: -0.020 local terms energy: -159.369759 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.380 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -541.058966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.058966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.058966 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.207 local terms energy: -156.877404 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.021 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -493.356259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.356259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.356259 (E_RNA) where: Base-Base interactions energy: -356.641 where: short stacking energy: -122.365 Base-Backbone interact. energy: -0.234 local terms energy: -136.481122 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -35.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -529.584630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.584630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.584630 (E_RNA) where: Base-Base interactions energy: -384.435 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.043 local terms energy: -145.106854 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -46.367 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: 377 Temperature: 1.200000 Total energy: -529.175334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.175334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.175334 (E_RNA) where: Base-Base interactions energy: -378.445 where: short stacking energy: -145.373 Base-Backbone interact. energy: -0.178 local terms energy: -150.551446 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -384.244337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.244337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.244337 (E_RNA) where: Base-Base interactions energy: -275.009 where: short stacking energy: -106.569 Base-Backbone interact. energy: -0.636 local terms energy: -108.599825 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -303.689863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.689863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.689863 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -84.837 Base-Backbone interact. energy: 0.100 local terms energy: -106.404506 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -12.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -121.655740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.655740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.655740 (E_RNA) where: Base-Base interactions energy: -45.504 where: short stacking energy: -42.060 Base-Backbone interact. energy: 1.324 local terms energy: -77.476292 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -567.856913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.856913 (E_RNA) where: Base-Base interactions energy: -405.046 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.000 local terms energy: -162.810220 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -49.710 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -550.289533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.289533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289533 (E_RNA) where: Base-Base interactions energy: -400.987 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.082 local terms energy: -149.422855 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.483 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: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -543.761471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.761471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.761471 (E_RNA) where: Base-Base interactions energy: -389.348 where: short stacking energy: -150.173 Base-Backbone interact. energy: -0.005 local terms energy: -154.408476 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -555.169273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.169273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.169273 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.024 local terms energy: -159.655310 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -51.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -533.232125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232125 (E_RNA) where: Base-Base interactions energy: -389.672 where: short stacking energy: -154.522 Base-Backbone interact. energy: -0.022 local terms energy: -143.538136 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -14.598 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -476.146405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.146405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.146405 (E_RNA) where: Base-Base interactions energy: -353.957 where: short stacking energy: -130.757 Base-Backbone interact. energy: 0.040 local terms energy: -122.599221 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -524.352133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.352133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.352133 (E_RNA) where: Base-Base interactions energy: -372.175 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.184 local terms energy: -151.992985 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -378.243692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.243692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.243692 (E_RNA) where: Base-Base interactions energy: -271.396 where: short stacking energy: -91.799 Base-Backbone interact. energy: -0.315 local terms energy: -106.532956 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -17.765 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -295.099041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.099041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.099041 (E_RNA) where: Base-Base interactions energy: -202.009 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.344 local terms energy: -92.746511 where: bonds (distance) C4'-P energy: -10.830 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -139.005258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.005258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.005258 (E_RNA) where: Base-Base interactions energy: -53.670 where: short stacking energy: -30.107 Base-Backbone interact. energy: -0.696 local terms energy: -85.802337 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: 5.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -570.933366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933366 (E_RNA) where: Base-Base interactions energy: -405.404 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.078 local terms energy: -165.451419 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -48.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -551.642423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.642423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.642423 (E_RNA) where: Base-Base interactions energy: -399.838 where: short stacking energy: -156.412 Base-Backbone interact. energy: -0.001 local terms energy: -151.802865 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -550.956404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.956404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.956404 (E_RNA) where: Base-Base interactions energy: -392.124 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.831488 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -551.327980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.327980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.327980 (E_RNA) where: Base-Base interactions energy: -394.531 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.289 local terms energy: -157.482130 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -529.151316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.151316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.151316 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -147.652 Base-Backbone interact. energy: 0.948 local terms energy: -147.255979 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -526.463507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.463507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.463507 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -143.085 Base-Backbone interact. energy: 0.530 local terms energy: -147.281082 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -44.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -454.112326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.112326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.112326 (E_RNA) where: Base-Base interactions energy: -334.313 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.021 local terms energy: -119.777922 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -418.422615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.422615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.422615 (E_RNA) where: Base-Base interactions energy: -297.943 where: short stacking energy: -115.772 Base-Backbone interact. energy: -1.566 local terms energy: -118.913008 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -24.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -297.113962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.113962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.113962 (E_RNA) where: Base-Base interactions energy: -188.973 where: short stacking energy: -89.570 Base-Backbone interact. energy: -0.142 local terms energy: -107.998203 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -131.652615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.652615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.652615 (E_RNA) where: Base-Base interactions energy: -42.713 where: short stacking energy: -29.367 Base-Backbone interact. energy: 0.574 local terms energy: -89.513289 where: bonds (distance) C4'-P energy: -28.954 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: 6.421 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: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -566.983666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.983666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983666 (E_RNA) where: Base-Base interactions energy: -407.436 where: short stacking energy: -161.848 Base-Backbone interact. energy: -0.245 local terms energy: -159.302679 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -559.106758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.106758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.106758 (E_RNA) where: Base-Base interactions energy: -405.792 where: short stacking energy: -159.516 Base-Backbone interact. energy: 0.894 local terms energy: -154.209540 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -552.576248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.576248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.576248 (E_RNA) where: Base-Base interactions energy: -401.789 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.005 local terms energy: -150.928007 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -551.031601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.031601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.031601 (E_RNA) where: Base-Base interactions energy: -398.151 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.009 local terms energy: -157.138002 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -537.275720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.275720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275720 (E_RNA) where: Base-Base interactions energy: -387.418 where: short stacking energy: -149.563 Base-Backbone interact. energy: 1.178 local terms energy: -151.036151 where: bonds (distance) C4'-P energy: -20.507 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -25.742 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: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -526.144572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.144572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.144572 (E_RNA) where: Base-Base interactions energy: -387.760 where: short stacking energy: -144.831 Base-Backbone interact. energy: -0.098 local terms energy: -138.286275 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -433.664164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.664164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.664164 (E_RNA) where: Base-Base interactions energy: -304.802 where: short stacking energy: -116.802 Base-Backbone interact. energy: 1.536 local terms energy: -130.398674 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -34.483 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: 4 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -419.316374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.316374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.316374 (E_RNA) where: Base-Base interactions energy: -312.749 where: short stacking energy: -110.272 Base-Backbone interact. energy: -0.150 local terms energy: -106.417380 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -306.444190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.444190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.444190 (E_RNA) where: Base-Base interactions energy: -203.326 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.231 local terms energy: -102.890053 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -151.668915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.668915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.668915 (E_RNA) where: Base-Base interactions energy: -69.572 where: short stacking energy: -38.823 Base-Backbone interact. energy: -0.203 local terms energy: -81.893209 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: 0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -574.806423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.806423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.806423 (E_RNA) where: Base-Base interactions energy: -405.337 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.588 local terms energy: -168.881138 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -46.844 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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -546.073534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073534 (E_RNA) where: Base-Base interactions energy: -392.628 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.087 local terms energy: -154.026608 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -22.513 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: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -548.616493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.616493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.616493 (E_RNA) where: Base-Base interactions energy: -390.080 where: short stacking energy: -151.136 Base-Backbone interact. energy: -0.592 local terms energy: -157.943600 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.943 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -544.207150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.207150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.207150 (E_RNA) where: Base-Base interactions energy: -387.465 where: short stacking energy: -154.408 Base-Backbone interact. energy: -0.002 local terms energy: -156.740638 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -47.338 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: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -541.352434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.352434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.352434 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.617 local terms energy: -153.859893 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -26.495 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -527.228589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.228589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.228589 (E_RNA) where: Base-Base interactions energy: -372.972 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.578 local terms energy: -153.678584 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -414.958606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.958606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.958606 (E_RNA) where: Base-Base interactions energy: -293.249 where: short stacking energy: -116.917 Base-Backbone interact. energy: -2.387 local terms energy: -119.322396 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -405.403976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.403976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.403976 (E_RNA) where: Base-Base interactions energy: -285.444 where: short stacking energy: -104.580 Base-Backbone interact. energy: -0.856 local terms energy: -119.104054 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -31.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -305.440912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.440912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.440912 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -81.349 Base-Backbone interact. energy: -0.285 local terms energy: -116.071927 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.380 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -127.292104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.292104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.292104 (E_RNA) where: Base-Base interactions energy: -42.567 where: short stacking energy: -38.999 Base-Backbone interact. energy: -1.047 local terms energy: -83.678732 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: 3.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -572.663400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.663400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663400 (E_RNA) where: Base-Base interactions energy: -402.408 where: short stacking energy: -161.435 Base-Backbone interact. energy: -0.000 local terms energy: -170.254895 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -27.337 tors. eta vs tors. theta energy: -49.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -546.807546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.807546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.807546 (E_RNA) where: Base-Base interactions energy: -390.076 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.165 local terms energy: -157.020357 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -47.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -542.596520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.596520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.596520 (E_RNA) where: Base-Base interactions energy: -390.317 where: short stacking energy: -152.372 Base-Backbone interact. energy: -0.340 local terms energy: -151.939823 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -552.347712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.347712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.347712 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -155.131 Base-Backbone interact. energy: -0.002 local terms energy: -156.574445 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -536.071782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.071782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.071782 (E_RNA) where: Base-Base interactions energy: -384.406 where: short stacking energy: -151.482 Base-Backbone interact. energy: -0.069 local terms energy: -151.881166 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -521.213881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.213881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.213881 (E_RNA) where: Base-Base interactions energy: -378.026 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.005 local terms energy: -143.182739 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -478.171439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.171439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171439 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -121.231 Base-Backbone interact. energy: -1.172 local terms energy: -146.835244 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -414.320083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.320083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.320083 (E_RNA) where: Base-Base interactions energy: -292.199 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.787 local terms energy: -121.333476 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -29.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -304.868143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.868143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.868143 (E_RNA) where: Base-Base interactions energy: -196.218 where: short stacking energy: -92.219 Base-Backbone interact. energy: -0.005 local terms energy: -108.645791 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -26.839 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -21.125 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -121.693625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.693625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.693625 (E_RNA) where: Base-Base interactions energy: -46.575 where: short stacking energy: -37.857 Base-Backbone interact. energy: -0.618 local terms energy: -76.099311 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: 0.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -571.897818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.897818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.897818 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.042 local terms energy: -161.858859 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -32.300 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -49.481 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -552.890928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.890928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.890928 (E_RNA) where: Base-Base interactions energy: -396.591 where: short stacking energy: -154.344 Base-Backbone interact. energy: -0.459 local terms energy: -155.840541 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -550.962687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.962687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.962687 (E_RNA) where: Base-Base interactions energy: -394.443 where: short stacking energy: -158.200 Base-Backbone interact. energy: -0.477 local terms energy: -156.043338 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -24.104 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -542.327487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.327487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.327487 (E_RNA) where: Base-Base interactions energy: -391.463 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.053 local terms energy: -151.449438 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -45.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -535.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.075882 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -149.016 Base-Backbone interact. energy: -0.127 local terms energy: -153.956812 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -23.629 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: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -523.404803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.404803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.404803 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -147.019 Base-Backbone interact. energy: 0.253 local terms energy: -147.399432 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -41.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -434.266085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.266085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.266085 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -124.814 Base-Backbone interact. energy: -1.660 local terms energy: -122.075598 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -33.151 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: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -420.509209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.509209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.509209 (E_RNA) where: Base-Base interactions energy: -292.018 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.221 local terms energy: -128.269827 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -34.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -286.371248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.371248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.371248 (E_RNA) where: Base-Base interactions energy: -181.510 where: short stacking energy: -75.199 Base-Backbone interact. energy: 0.273 local terms energy: -105.134256 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -123.942734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.942734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.942734 (E_RNA) where: Base-Base interactions energy: -42.315 where: short stacking energy: -32.547 Base-Backbone interact. energy: -0.907 local terms energy: -80.720160 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: 3.003 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: 384 Temperature: 0.900000 Total energy: -574.950107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.950107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.950107 (E_RNA) where: Base-Base interactions energy: -408.362 where: short stacking energy: -160.583 Base-Backbone interact. energy: -0.212 local terms energy: -166.375435 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -549.346690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346690 (E_RNA) where: Base-Base interactions energy: -397.027 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.023 local terms energy: -152.297163 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -46.442 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: 384 Temperature: 1.000000 Total energy: -553.731596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.731596 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -158.624 Base-Backbone interact. energy: -0.001 local terms energy: -160.405178 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -539.686931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.686931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.686931 (E_RNA) where: Base-Base interactions energy: -384.592 where: short stacking energy: -151.903 Base-Backbone interact. energy: -0.131 local terms energy: -154.964742 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -542.870145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.870145 (E_RNA) where: Base-Base interactions energy: -398.248 where: short stacking energy: -153.496 Base-Backbone interact. energy: -0.522 local terms energy: -144.099832 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -49.788 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -534.493397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.493397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493397 (E_RNA) where: Base-Base interactions energy: -373.761 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.845 local terms energy: -159.887450 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -46.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -460.179102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.179102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.179102 (E_RNA) where: Base-Base interactions energy: -324.423 where: short stacking energy: -129.073 Base-Backbone interact. energy: -0.148 local terms energy: -135.608126 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -30.989 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: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -408.827809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.827809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.827809 (E_RNA) where: Base-Base interactions energy: -290.966 where: short stacking energy: -104.298 Base-Backbone interact. energy: -0.836 local terms energy: -117.025514 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.735 flat angles P-C4'-P energy: -12.103 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -328.068168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.068168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.068168 (E_RNA) where: Base-Base interactions energy: -222.550 where: short stacking energy: -89.625 Base-Backbone interact. energy: 0.032 local terms energy: -105.550048 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -17.509 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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -131.836743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.836743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.836743 (E_RNA) where: Base-Base interactions energy: -55.234 where: short stacking energy: -40.731 Base-Backbone interact. energy: 0.236 local terms energy: -76.839033 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -569.626696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.626696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.626696 (E_RNA) where: Base-Base interactions energy: -403.975 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.001 local terms energy: -165.651502 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -560.024873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.024873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024873 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.001 local terms energy: -151.830591 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -50.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -549.126907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.126907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.126907 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.648 local terms energy: -154.095661 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -28.459 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -544.385697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.385697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.385697 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.001 local terms energy: -152.664725 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -46.600 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: 385 Temperature: 1.100000 Total energy: -527.546765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.546765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.546765 (E_RNA) where: Base-Base interactions energy: -380.471 where: short stacking energy: -146.695 Base-Backbone interact. energy: 0.953 local terms energy: -148.028751 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -533.547176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.547176 (E_RNA) where: Base-Base interactions energy: -385.485 where: short stacking energy: -148.690 Base-Backbone interact. energy: -0.795 local terms energy: -147.267442 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -45.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -444.950759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.950759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.950759 (E_RNA) where: Base-Base interactions energy: -316.198 where: short stacking energy: -117.659 Base-Backbone interact. energy: -1.107 local terms energy: -127.645785 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -31.386 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -416.172174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.172174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.172174 (E_RNA) where: Base-Base interactions energy: -293.118 where: short stacking energy: -109.624 Base-Backbone interact. energy: 0.415 local terms energy: -125.440855 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -333.559558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.559558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.559558 (E_RNA) where: Base-Base interactions energy: -229.225 where: short stacking energy: -100.892 Base-Backbone interact. energy: 1.314 local terms energy: -105.648501 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -132.968044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.968044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.968044 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -40.176 Base-Backbone interact. energy: 2.737 local terms energy: -79.914855 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -16.737 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: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -566.943910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.943910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.943910 (E_RNA) where: Base-Base interactions energy: -402.272 where: short stacking energy: -160.514 Base-Backbone interact. energy: 0.888 local terms energy: -165.559339 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -36.137 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.707 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: 9 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -558.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.639927 (E_RNA) where: Base-Base interactions energy: -397.081 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.004 local terms energy: -163.999507 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -556.764309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.764309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.764309 (E_RNA) where: Base-Base interactions energy: -398.957 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.622 local terms energy: -157.184797 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -29.144 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.897 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: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -534.409862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.409862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.409862 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -150.711 Base-Backbone interact. energy: -0.047 local terms energy: -145.328933 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -533.032825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.032825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.032825 (E_RNA) where: Base-Base interactions energy: -390.531 where: short stacking energy: -151.746 Base-Backbone interact. energy: -0.050 local terms energy: -142.452298 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -522.346950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.346950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346950 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -145.904 Base-Backbone interact. energy: -0.070 local terms energy: -150.474290 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -43.181 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -425.457459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.457459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.457459 (E_RNA) where: Base-Base interactions energy: -307.416 where: short stacking energy: -118.372 Base-Backbone interact. energy: -0.261 local terms energy: -117.780592 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -28.299 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: 4 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -410.432927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.432927 (E_RNA) where: Base-Base interactions energy: -282.985 where: short stacking energy: -110.666 Base-Backbone interact. energy: -0.850 local terms energy: -126.597347 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -28.579 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -298.780404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780404 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -83.517 Base-Backbone interact. energy: -0.649 local terms energy: -103.076395 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -17.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -131.374627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.374627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.374627 (E_RNA) where: Base-Base interactions energy: -50.034 where: short stacking energy: -36.532 Base-Backbone interact. energy: -1.256 local terms energy: -80.084807 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: 1.494 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -565.634094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634094 (E_RNA) where: Base-Base interactions energy: -406.207 where: short stacking energy: -161.433 Base-Backbone interact. energy: -0.002 local terms energy: -159.425154 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -47.583 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: 10 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -557.358886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.358886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358886 (E_RNA) where: Base-Base interactions energy: -398.672 where: short stacking energy: -157.832 Base-Backbone interact. energy: -0.014 local terms energy: -158.673530 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -46.038 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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -545.233565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233565 (E_RNA) where: Base-Base interactions energy: -402.788 where: short stacking energy: -152.149 Base-Backbone interact. energy: -0.157 local terms energy: -142.993028 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -547.658973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.658973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.658973 (E_RNA) where: Base-Base interactions energy: -391.661 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.159 local terms energy: -155.838822 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -44.571 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: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -525.640890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.640890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.640890 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.001 local terms energy: -143.016560 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -32.641 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -45.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -521.156241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156241 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -145.199 Base-Backbone interact. energy: -0.011 local terms energy: -144.488040 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -46.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -424.616813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616813 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -118.817 Base-Backbone interact. energy: 0.782 local terms energy: -138.739072 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -438.660720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.660720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.660720 (E_RNA) where: Base-Base interactions energy: -310.885 where: short stacking energy: -116.361 Base-Backbone interact. energy: 0.084 local terms energy: -127.859636 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -32.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -305.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820187 (E_RNA) where: Base-Base interactions energy: -203.485 where: short stacking energy: -91.584 Base-Backbone interact. energy: -0.407 local terms energy: -102.128456 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -17.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -125.374328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.374328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.374328 (E_RNA) where: Base-Base interactions energy: -40.067 where: short stacking energy: -39.473 Base-Backbone interact. energy: 1.750 local terms energy: -87.057696 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: 5.209 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: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -566.373941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.373941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373941 (E_RNA) where: Base-Base interactions energy: -401.777 where: short stacking energy: -161.014 Base-Backbone interact. energy: -0.361 local terms energy: -164.299335 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -558.115109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.115109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.115109 (E_RNA) where: Base-Base interactions energy: -399.395 where: short stacking energy: -164.840 Base-Backbone interact. energy: -0.252 local terms energy: -158.467778 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -50.079 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: 3, replica: 5 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -566.550020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.550020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.550020 (E_RNA) where: Base-Base interactions energy: -400.118 where: short stacking energy: -158.764 Base-Backbone interact. energy: -0.001 local terms energy: -166.430863 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -28.035 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -543.848538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.848538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.848538 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.002 local terms energy: -151.795437 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -51.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -537.386910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.386910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.386910 (E_RNA) where: Base-Base interactions energy: -380.900 where: short stacking energy: -151.839 Base-Backbone interact. energy: -0.002 local terms energy: -156.667197 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -47.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -517.708686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.708686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.708686 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -147.263 Base-Backbone interact. energy: -0.002 local terms energy: -144.283491 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -454.498542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.498542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.498542 (E_RNA) where: Base-Base interactions energy: -326.148 where: short stacking energy: -125.824 Base-Backbone interact. energy: -0.573 local terms energy: -127.778089 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -397.700285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.700285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.700285 (E_RNA) where: Base-Base interactions energy: -282.762 where: short stacking energy: -108.766 Base-Backbone interact. energy: -0.014 local terms energy: -114.923916 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -315.547633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.547633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.547633 (E_RNA) where: Base-Base interactions energy: -202.051 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.854 local terms energy: -112.642126 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -148.555679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.555679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.555679 (E_RNA) where: Base-Base interactions energy: -62.707 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.434 local terms energy: -85.414637 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: 5.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -571.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194536 (E_RNA) where: Base-Base interactions energy: -405.133 where: short stacking energy: -162.870 Base-Backbone interact. energy: -0.010 local terms energy: -168.819682 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -560.226901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.226901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.226901 (E_RNA) where: Base-Base interactions energy: -397.861 where: short stacking energy: -162.432 Base-Backbone interact. energy: -0.002 local terms energy: -162.363709 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.957 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: 389 Temperature: 1.000000 Total energy: -554.921778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.921778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.921778 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.294 local terms energy: -157.712386 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -47.815 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -546.214407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.214407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.214407 (E_RNA) where: Base-Base interactions energy: -396.344 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.062 local terms energy: -149.808882 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -544.225510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.225510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.225510 (E_RNA) where: Base-Base interactions energy: -390.392 where: short stacking energy: -149.607 Base-Backbone interact. energy: -0.002 local terms energy: -153.831122 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -513.021806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.021806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.021806 (E_RNA) where: Base-Base interactions energy: -374.939 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.149 local terms energy: -137.933721 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -447.768424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.768424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.768424 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -123.733 Base-Backbone interact. energy: 0.309 local terms energy: -136.370382 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -422.120523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.120523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.120523 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -112.334 Base-Backbone interact. energy: -0.331 local terms energy: -116.316732 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.041 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -26.914 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -327.442081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.442081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.442081 (E_RNA) where: Base-Base interactions energy: -209.974 where: short stacking energy: -87.253 Base-Backbone interact. energy: -0.432 local terms energy: -117.383530 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -19.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -137.930473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.930473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.930473 (E_RNA) where: Base-Base interactions energy: -43.041 where: short stacking energy: -39.807 Base-Backbone interact. energy: 1.906 local terms energy: -96.794789 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -6.192 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: 1, replica: 5 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -565.057817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.057817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.057817 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -159.744 Base-Backbone interact. energy: -0.004 local terms energy: -160.833507 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -46.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -570.356291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.356291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.356291 (E_RNA) where: Base-Base interactions energy: -403.276 where: short stacking energy: -164.024 Base-Backbone interact. energy: -0.344 local terms energy: -166.736448 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -49.896 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -555.214464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.214464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.214464 (E_RNA) where: Base-Base interactions energy: -396.212 where: short stacking energy: -159.886 Base-Backbone interact. energy: -0.002 local terms energy: -159.000300 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -33.892 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -553.869002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.869002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.869002 (E_RNA) where: Base-Base interactions energy: -391.568 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.192 local terms energy: -162.180560 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -548.353433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.353433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.353433 (E_RNA) where: Base-Base interactions energy: -409.406 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.000 local terms energy: -138.947174 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -48.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -513.608590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608590 (E_RNA) where: Base-Base interactions energy: -380.188 where: short stacking energy: -144.612 Base-Backbone interact. energy: -0.076 local terms energy: -133.714492 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -444.673053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.673053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.673053 (E_RNA) where: Base-Base interactions energy: -311.658 where: short stacking energy: -125.609 Base-Backbone interact. energy: -1.241 local terms energy: -131.773434 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -31.609 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: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -413.262169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.262169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.262169 (E_RNA) where: Base-Base interactions energy: -298.066 where: short stacking energy: -107.370 Base-Backbone interact. energy: -0.864 local terms energy: -114.332174 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -332.083134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.083134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083134 (E_RNA) where: Base-Base interactions energy: -223.361 where: short stacking energy: -93.334 Base-Backbone interact. energy: -0.575 local terms energy: -108.824071 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -17.047 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: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -125.418534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.418534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.418534 (E_RNA) where: Base-Base interactions energy: -47.081 where: short stacking energy: -27.107 Base-Backbone interact. energy: 0.475 local terms energy: -78.812212 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -567.892393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.892393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892393 (E_RNA) where: Base-Base interactions energy: -411.565 where: short stacking energy: -159.412 Base-Backbone interact. energy: -0.000 local terms energy: -156.327123 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -48.697 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: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -556.328221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.328221 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -152.774 Base-Backbone interact. energy: -0.016 local terms energy: -158.333662 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -49.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -552.581049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.581049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.581049 (E_RNA) where: Base-Base interactions energy: -397.989 where: short stacking energy: -154.576 Base-Backbone interact. energy: -0.004 local terms energy: -154.588286 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -49.480 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -550.555781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.555781 (E_RNA) where: Base-Base interactions energy: -396.828 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.011 local terms energy: -153.716097 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -50.117 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -547.098177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.098177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.098177 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.002 local terms energy: -151.130985 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -29.691 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -510.556570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.556570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.556570 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -140.215 Base-Backbone interact. energy: -0.005 local terms energy: -141.549393 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -43.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -436.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.268406 (E_RNA) where: Base-Base interactions energy: -311.583 where: short stacking energy: -117.758 Base-Backbone interact. energy: 2.784 local terms energy: -127.469055 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -34.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -421.292606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.292606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.292606 (E_RNA) where: Base-Base interactions energy: -300.994 where: short stacking energy: -111.118 Base-Backbone interact. energy: -1.016 local terms energy: -119.281699 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -314.148735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.148735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.148735 (E_RNA) where: Base-Base interactions energy: -198.377 where: short stacking energy: -87.304 Base-Backbone interact. energy: 0.133 local terms energy: -117.412716 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -124.601660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.601660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.601660 (E_RNA) where: Base-Base interactions energy: -47.773 where: short stacking energy: -33.603 Base-Backbone interact. energy: 1.546 local terms energy: -78.374207 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -572.752278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.752278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.752278 (E_RNA) where: Base-Base interactions energy: -404.290 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.006 local terms energy: -168.456224 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -27.084 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -559.193688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193688 (E_RNA) where: Base-Base interactions energy: -404.710 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.010 local terms energy: -154.474395 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -47.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -549.830237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.830237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.830237 (E_RNA) where: Base-Base interactions energy: -397.013 where: short stacking energy: -161.707 Base-Backbone interact. energy: -0.003 local terms energy: -152.814834 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -541.096721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.096721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.096721 (E_RNA) where: Base-Base interactions energy: -392.940 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.017 local terms energy: -148.139903 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -531.217693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217693 (E_RNA) where: Base-Base interactions energy: -382.740 where: short stacking energy: -150.463 Base-Backbone interact. energy: -0.009 local terms energy: -148.468136 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -521.645096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.645096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.645096 (E_RNA) where: Base-Base interactions energy: -386.235 where: short stacking energy: -154.705 Base-Backbone interact. energy: -0.015 local terms energy: -135.552270 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -43.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -427.733062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.733062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.733062 (E_RNA) where: Base-Base interactions energy: -315.703 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.105 local terms energy: -111.924594 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -26.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -400.298888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.298888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.298888 (E_RNA) where: Base-Base interactions energy: -291.490 where: short stacking energy: -100.077 Base-Backbone interact. energy: -0.239 local terms energy: -108.570306 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -24.449 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -326.180259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.180259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.180259 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -96.607 Base-Backbone interact. energy: 0.080 local terms energy: -105.247591 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -21.322 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: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -119.493808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.493808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.493808 (E_RNA) where: Base-Base interactions energy: -52.821 where: short stacking energy: -45.113 Base-Backbone interact. energy: -1.342 local terms energy: -65.330600 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: 2.017 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: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -566.670129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.670129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.670129 (E_RNA) where: Base-Base interactions energy: -403.658 where: short stacking energy: -160.534 Base-Backbone interact. energy: -0.001 local terms energy: -163.551759 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -51.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -566.525680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.525680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.525680 (E_RNA) where: Base-Base interactions energy: -400.864 where: short stacking energy: -166.388 Base-Backbone interact. energy: -0.279 local terms energy: -165.382804 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -33.048 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -543.804142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.804142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.804142 (E_RNA) where: Base-Base interactions energy: -392.636 where: short stacking energy: -153.221 Base-Backbone interact. energy: -0.007 local terms energy: -151.160916 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -29.814 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -553.256081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.256081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.256081 (E_RNA) where: Base-Base interactions energy: -391.156 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.003 local terms energy: -162.097889 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.627 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -47.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -549.086071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.086071 (E_RNA) where: Base-Base interactions energy: -391.977 where: short stacking energy: -157.693 Base-Backbone interact. energy: -0.012 local terms energy: -157.097356 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -49.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -520.503626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.503626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.503626 (E_RNA) where: Base-Base interactions energy: -375.956 where: short stacking energy: -144.888 Base-Backbone interact. energy: -0.002 local terms energy: -145.658750 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -45.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -437.582049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.582049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.582049 (E_RNA) where: Base-Base interactions energy: -316.600 where: short stacking energy: -116.350 Base-Backbone interact. energy: 0.037 local terms energy: -121.018814 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -374.596473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.596473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596473 (E_RNA) where: Base-Base interactions energy: -272.582 where: short stacking energy: -105.225 Base-Backbone interact. energy: -1.049 local terms energy: -101.168801 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -22.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -307.963611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.963611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.963611 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -82.998 Base-Backbone interact. energy: 0.516 local terms energy: -110.385350 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -14.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -123.393801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.393801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.393801 (E_RNA) where: Base-Base interactions energy: -40.794 where: short stacking energy: -27.527 Base-Backbone interact. energy: -1.274 local terms energy: -81.325300 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -15.890 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -576.990057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.990057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.990057 (E_RNA) where: Base-Base interactions energy: -415.952 where: short stacking energy: -164.369 Base-Backbone interact. energy: -0.003 local terms energy: -161.260227 where: bonds (distance) C4'-P energy: -26.436 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -554.705676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705676 (E_RNA) where: Base-Base interactions energy: -398.466 where: short stacking energy: -152.715 Base-Backbone interact. energy: -0.021 local terms energy: -157.269611 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -49.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -547.564454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.564454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.564454 (E_RNA) where: Base-Base interactions energy: -389.789 where: short stacking energy: -149.334 Base-Backbone interact. energy: -0.009 local terms energy: -157.766499 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.100 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -539.364735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.364735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.364735 (E_RNA) where: Base-Base interactions energy: -384.356 where: short stacking energy: -150.770 Base-Backbone interact. energy: -0.002 local terms energy: -155.006038 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -534.390174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.390174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.390174 (E_RNA) where: Base-Base interactions energy: -387.251 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.017 local terms energy: -147.122272 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -47.076 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: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -534.035467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.035467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.035467 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -157.292 Base-Backbone interact. energy: -0.003 local terms energy: -144.471360 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -438.647943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.647943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.647943 (E_RNA) where: Base-Base interactions energy: -314.874 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.481 local terms energy: -123.293404 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -362.098289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.098289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.098289 (E_RNA) where: Base-Base interactions energy: -256.339 where: short stacking energy: -93.892 Base-Backbone interact. energy: 4.281 local terms energy: -110.040102 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -22.461 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: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -327.190372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.190372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.190372 (E_RNA) where: Base-Base interactions energy: -208.484 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.005 local terms energy: -118.701017 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -24.602 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: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -129.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.620950 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -34.636 Base-Backbone interact. energy: 0.498 local terms energy: -85.101502 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -4.534 tors. eta vs tors. theta energy: -3.856 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -569.540080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.540080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.540080 (E_RNA) where: Base-Base interactions energy: -407.431 where: short stacking energy: -168.824 Base-Backbone interact. energy: -0.032 local terms energy: -163.122709 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -550.738234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.738234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.738234 (E_RNA) where: Base-Base interactions energy: -391.226 where: short stacking energy: -155.763 Base-Backbone interact. energy: -0.003 local terms energy: -160.307236 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.798 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -549.171743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.171743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.171743 (E_RNA) where: Base-Base interactions energy: -395.219 where: short stacking energy: -151.479 Base-Backbone interact. energy: -0.143 local terms energy: -153.809734 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -27.534 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -519.175890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.175890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.175890 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -143.120 Base-Backbone interact. energy: -0.017 local terms energy: -141.377802 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -538.960134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960134 (E_RNA) where: Base-Base interactions energy: -394.094 where: short stacking energy: -156.306 Base-Backbone interact. energy: -0.017 local terms energy: -144.848943 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -520.764769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.764769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.764769 (E_RNA) where: Base-Base interactions energy: -376.895 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.238 local terms energy: -143.632033 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -20.376 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: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -429.178052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.178052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.178052 (E_RNA) where: Base-Base interactions energy: -317.759 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.569 local terms energy: -110.850244 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -368.806087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.806087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.806087 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -105.458 Base-Backbone interact. energy: -0.401 local terms energy: -120.553566 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -27.458 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: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -367.800138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.800138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.800138 (E_RNA) where: Base-Base interactions energy: -251.020 where: short stacking energy: -81.531 Base-Backbone interact. energy: -1.561 local terms energy: -115.219636 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -18.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -136.067389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.067389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.067389 (E_RNA) where: Base-Base interactions energy: -57.120 where: short stacking energy: -54.324 Base-Backbone interact. energy: -0.197 local terms energy: -78.750962 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -561.063132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.063132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.063132 (E_RNA) where: Base-Base interactions energy: -401.237 where: short stacking energy: -160.789 Base-Backbone interact. energy: -0.237 local terms energy: -160.506759 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -47.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -559.294309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.294309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294309 (E_RNA) where: Base-Base interactions energy: -390.231 where: short stacking energy: -156.863 Base-Backbone interact. energy: -0.005 local terms energy: -169.260934 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -530.107243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.107243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.107243 (E_RNA) where: Base-Base interactions energy: -379.317 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.122 local terms energy: -150.668406 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -45.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -549.270142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.270142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.270142 (E_RNA) where: Base-Base interactions energy: -394.857 where: short stacking energy: -150.870 Base-Backbone interact. energy: -0.010 local terms energy: -154.402874 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -46.053 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: 396 Temperature: 1.100000 Total energy: -533.882662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.882662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.882662 (E_RNA) where: Base-Base interactions energy: -390.810 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.798 local terms energy: -142.274546 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -22.252 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -533.142299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.142299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.142299 (E_RNA) where: Base-Base interactions energy: -373.801 where: short stacking energy: -147.690 Base-Backbone interact. energy: -0.436 local terms energy: -158.905752 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -46.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -416.647054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.647054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.647054 (E_RNA) where: Base-Base interactions energy: -283.108 where: short stacking energy: -120.801 Base-Backbone interact. energy: -0.081 local terms energy: -133.458112 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -37.853 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: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -402.944797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.944797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.944797 (E_RNA) where: Base-Base interactions energy: -282.344 where: short stacking energy: -113.763 Base-Backbone interact. energy: 0.560 local terms energy: -121.160997 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -18.889 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: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -379.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990436 (E_RNA) where: Base-Base interactions energy: -265.309 where: short stacking energy: -99.852 Base-Backbone interact. energy: -1.048 local terms energy: -113.633306 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -18.156 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -134.383264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.383264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.383264 (E_RNA) where: Base-Base interactions energy: -52.991 where: short stacking energy: -49.784 Base-Backbone interact. energy: -0.076 local terms energy: -81.316212 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -554.999970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.999970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.999970 (E_RNA) where: Base-Base interactions energy: -398.784 where: short stacking energy: -152.554 Base-Backbone interact. energy: -0.024 local terms energy: -156.933956 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -30.477 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -47.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -553.709357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.709357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.709357 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -154.057 Base-Backbone interact. energy: -0.219 local terms energy: -160.751120 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -528.109674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.109674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109674 (E_RNA) where: Base-Base interactions energy: -374.017 where: short stacking energy: -142.207 Base-Backbone interact. energy: -0.101 local terms energy: -153.991432 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -44.350 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: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -549.915386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.915386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.915386 (E_RNA) where: Base-Base interactions energy: -395.120 where: short stacking energy: -158.179 Base-Backbone interact. energy: -0.003 local terms energy: -154.792110 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -536.259184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.259184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259184 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -153.958 Base-Backbone interact. energy: -0.043 local terms energy: -144.574174 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -45.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -522.997428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.997428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.997428 (E_RNA) where: Base-Base interactions energy: -382.345 where: short stacking energy: -146.560 Base-Backbone interact. energy: -0.241 local terms energy: -140.412132 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -426.553699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.553699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.553699 (E_RNA) where: Base-Base interactions energy: -288.289 where: short stacking energy: -122.450 Base-Backbone interact. energy: -0.160 local terms energy: -138.104761 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -35.380 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -382.174900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.174900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.174900 (E_RNA) where: Base-Base interactions energy: -275.225 where: short stacking energy: -103.097 Base-Backbone interact. energy: -2.024 local terms energy: -104.925864 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -378.623532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.623532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.623532 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -99.359 Base-Backbone interact. energy: -1.382 local terms energy: -97.592077 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -18.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -127.517503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.517503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.517503 (E_RNA) where: Base-Base interactions energy: -46.512 where: short stacking energy: -34.464 Base-Backbone interact. energy: 5.837 local terms energy: -86.842356 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -0.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -568.966931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.966931 (E_RNA) where: Base-Base interactions energy: -401.570 where: short stacking energy: -158.851 Base-Backbone interact. energy: -0.584 local terms energy: -166.812388 where: bonds (distance) C4'-P energy: -29.124 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -51.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -560.606016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606016 (E_RNA) where: Base-Base interactions energy: -399.130 where: short stacking energy: -157.935 Base-Backbone interact. energy: -0.029 local terms energy: -161.447196 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -24.421 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -553.432102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.432102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.432102 (E_RNA) where: Base-Base interactions energy: -390.175 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.002 local terms energy: -164.343649 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -537.576784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.576784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576784 (E_RNA) where: Base-Base interactions energy: -398.451 where: short stacking energy: -156.876 Base-Backbone interact. energy: -0.002 local terms energy: -139.123799 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -40.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -544.650324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650324 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -152.817 Base-Backbone interact. energy: -0.007 local terms energy: -162.668452 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -36.777 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -520.147866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.147866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.147866 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.005 local terms energy: -137.237989 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -487.659794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.659794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.659794 (E_RNA) where: Base-Base interactions energy: -353.440 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.126 local terms energy: -134.094313 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -37.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -398.350323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.350323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.350323 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -109.780 Base-Backbone interact. energy: -0.160 local terms energy: -121.011034 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -409.308781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.308781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.308781 (E_RNA) where: Base-Base interactions energy: -288.275 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.539 local terms energy: -120.494486 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -27.439 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: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -167.935217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.935217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.935217 (E_RNA) where: Base-Base interactions energy: -80.609 where: short stacking energy: -34.189 Base-Backbone interact. energy: -0.493 local terms energy: -86.833160 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: 2.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -571.233578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.233578 (E_RNA) where: Base-Base interactions energy: -403.909 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.016 local terms energy: -167.308065 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.502 tors. eta vs tors. theta energy: -51.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -561.879176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.879176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.879176 (E_RNA) where: Base-Base interactions energy: -395.320 where: short stacking energy: -156.357 Base-Backbone interact. energy: -0.008 local terms energy: -166.550740 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -46.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -556.145417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.145417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.145417 (E_RNA) where: Base-Base interactions energy: -395.698 where: short stacking energy: -158.701 Base-Backbone interact. energy: -0.123 local terms energy: -160.325079 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -31.105 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -48.072 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: 9 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -548.063912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.063912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.063912 (E_RNA) where: Base-Base interactions energy: -384.407 where: short stacking energy: -152.131 Base-Backbone interact. energy: 0.709 local terms energy: -164.366075 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -49.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -529.809365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.809365 (E_RNA) where: Base-Base interactions energy: -381.760 where: short stacking energy: -145.276 Base-Backbone interact. energy: -0.094 local terms energy: -147.955421 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -46.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -520.897052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.897052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.897052 (E_RNA) where: Base-Base interactions energy: -380.871 where: short stacking energy: -149.032 Base-Backbone interact. energy: -0.013 local terms energy: -140.012865 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -32.774 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -506.508094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.508094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.508094 (E_RNA) where: Base-Base interactions energy: -362.926 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.012 local terms energy: -143.570397 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -46.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -428.140771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.140771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.140771 (E_RNA) where: Base-Base interactions energy: -315.364 where: short stacking energy: -113.327 Base-Backbone interact. energy: -0.388 local terms energy: -112.683114 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -432.709377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.709377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.709377 (E_RNA) where: Base-Base interactions energy: -310.978 where: short stacking energy: -112.797 Base-Backbone interact. energy: -0.721 local terms energy: -121.010756 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -29.544 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: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -200.294932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.294932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.294932 (E_RNA) where: Base-Base interactions energy: -109.688 where: short stacking energy: -47.302 Base-Backbone interact. energy: -0.671 local terms energy: -89.935116 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -563.017401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017401 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -152.996 Base-Backbone interact. energy: -0.006 local terms energy: -169.267152 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -50.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -568.663306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.663306 (E_RNA) where: Base-Base interactions energy: -407.757 where: short stacking energy: -160.886 Base-Backbone interact. energy: -0.239 local terms energy: -160.667437 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -554.924785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.924785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.924785 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -155.909 Base-Backbone interact. energy: -0.037 local terms energy: -156.433098 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -48.306 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -547.929708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.929708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929708 (E_RNA) where: Base-Base interactions energy: -388.852 where: short stacking energy: -151.177 Base-Backbone interact. energy: -0.000 local terms energy: -160.326529 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -534.452601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.452601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.452601 (E_RNA) where: Base-Base interactions energy: -388.745 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.001 local terms energy: -146.366794 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -23.766 tors. eta vs tors. theta energy: -46.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -523.174294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.174294 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -151.016 Base-Backbone interact. energy: -0.003 local terms energy: -142.044878 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -18.805 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -508.163867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.163867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.163867 (E_RNA) where: Base-Base interactions energy: -378.236 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.198 local terms energy: -129.730100 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -43.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -429.155939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.155939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.155939 (E_RNA) where: Base-Base interactions energy: -303.117 where: short stacking energy: -109.806 Base-Backbone interact. energy: 1.446 local terms energy: -127.484793 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -21.818 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -433.349662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.349662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.349662 (E_RNA) where: Base-Base interactions energy: -316.688 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.873 local terms energy: -115.789371 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -29.163 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: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -170.713232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.713232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.713232 (E_RNA) where: Base-Base interactions energy: -89.200 where: short stacking energy: -47.310 Base-Backbone interact. energy: -1.370 local terms energy: -80.142824 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -572.077200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.077200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.077200 (E_RNA) where: Base-Base interactions energy: -406.760 where: short stacking energy: -155.078 Base-Backbone interact. energy: 0.250 local terms energy: -165.567054 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -34.011 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -559.802142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.802142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.802142 (E_RNA) where: Base-Base interactions energy: -406.630 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.157 local terms energy: -153.014669 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -46.310 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: 5 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -541.465213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.465213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.465213 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -154.804 Base-Backbone interact. energy: -0.118 local terms energy: -154.141916 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -547.967902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.967902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.967902 (E_RNA) where: Base-Base interactions energy: -393.280 where: short stacking energy: -157.198 Base-Backbone interact. energy: -0.129 local terms energy: -154.689909 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -528.601684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.601684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.601684 (E_RNA) where: Base-Base interactions energy: -380.636 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.089 local terms energy: -147.877032 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -32.034 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -526.363593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.363593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.363593 (E_RNA) where: Base-Base interactions energy: -385.444 where: short stacking energy: -146.749 Base-Backbone interact. energy: -0.887 local terms energy: -140.032500 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -45.100 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: 401 Temperature: 1.200000 Total energy: -510.789903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.789903 (E_RNA) where: Base-Base interactions energy: -373.906 where: short stacking energy: -141.964 Base-Backbone interact. energy: -0.311 local terms energy: -136.572490 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -21.970 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -15.242 tors. eta vs tors. theta energy: -46.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -408.974045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.974045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.974045 (E_RNA) where: Base-Base interactions energy: -289.807 where: short stacking energy: -114.137 Base-Backbone interact. energy: 1.244 local terms energy: -120.411118 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -28.760 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: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -409.486563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.486563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.486563 (E_RNA) where: Base-Base interactions energy: -285.742 where: short stacking energy: -110.480 Base-Backbone interact. energy: 0.830 local terms energy: -124.573810 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -26.168 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: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -130.315708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.315708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.315708 (E_RNA) where: Base-Base interactions energy: -51.042 where: short stacking energy: -44.209 Base-Backbone interact. energy: -0.506 local terms energy: -78.768188 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: 4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -568.079960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079960 (E_RNA) where: Base-Base interactions energy: -406.398 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.001 local terms energy: -161.681098 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -561.235098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235098 (E_RNA) where: Base-Base interactions energy: -406.705 where: short stacking energy: -163.433 Base-Backbone interact. energy: -0.005 local terms energy: -154.525574 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -50.584 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -543.907440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.907440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.907440 (E_RNA) where: Base-Base interactions energy: -389.288 where: short stacking energy: -152.407 Base-Backbone interact. energy: -0.005 local terms energy: -154.614094 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -48.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -540.999679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.999679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.999679 (E_RNA) where: Base-Base interactions energy: -383.962 where: short stacking energy: -156.069 Base-Backbone interact. energy: -0.025 local terms energy: -157.012046 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -47.475 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: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -527.224504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.224504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.224504 (E_RNA) where: Base-Base interactions energy: -393.622 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.005 local terms energy: -133.597743 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -47.486 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: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -514.267676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.267676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.267676 (E_RNA) where: Base-Base interactions energy: -377.362 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.096 local terms energy: -136.810127 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -42.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -507.369619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.369619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.369619 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -136.349 Base-Backbone interact. energy: 1.852 local terms energy: -143.543302 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -44.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -397.056564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.056564 (E_RNA) where: Base-Base interactions energy: -293.261 where: short stacking energy: -105.473 Base-Backbone interact. energy: 1.840 local terms energy: -105.636197 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -24.166 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: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -408.268765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.268765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.268765 (E_RNA) where: Base-Base interactions energy: -296.498 where: short stacking energy: -105.698 Base-Backbone interact. energy: -0.596 local terms energy: -111.174909 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -26.800 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: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -121.958008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.958008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.958008 (E_RNA) where: Base-Base interactions energy: -44.730 where: short stacking energy: -36.937 Base-Backbone interact. energy: -0.512 local terms energy: -77.849169 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: 4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -575.085036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.085036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.085036 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -164.570 Base-Backbone interact. energy: -0.016 local terms energy: -162.139127 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -51.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -555.961337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.961337 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -158.204 Base-Backbone interact. energy: -0.416 local terms energy: -157.169124 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -541.033749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.033749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.033749 (E_RNA) where: Base-Base interactions energy: -391.173 where: short stacking energy: -154.511 Base-Backbone interact. energy: -0.009 local terms energy: -149.851774 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -50.310 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: 403 Temperature: 1.050000 Total energy: -542.424569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.424569 (E_RNA) where: Base-Base interactions energy: -392.847 where: short stacking energy: -153.761 Base-Backbone interact. energy: -0.016 local terms energy: -149.561367 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -46.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -541.947604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947604 (E_RNA) where: Base-Base interactions energy: -400.196 where: short stacking energy: -158.326 Base-Backbone interact. energy: 0.225 local terms energy: -141.976827 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -522.804561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.804561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.804561 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -136.589 Base-Backbone interact. energy: -0.170 local terms energy: -146.304508 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -518.902724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.902724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.902724 (E_RNA) where: Base-Base interactions energy: -373.353 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.001 local terms energy: -145.548488 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -432.675529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.675529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.675529 (E_RNA) where: Base-Base interactions energy: -321.626 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.041 local terms energy: -111.008847 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -29.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -393.620075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.620075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.620075 (E_RNA) where: Base-Base interactions energy: -285.211 where: short stacking energy: -103.123 Base-Backbone interact. energy: 0.229 local terms energy: -108.638080 where: bonds (distance) C4'-P energy: -18.988 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -24.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -124.969519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969519 (E_RNA) where: Base-Base interactions energy: -30.949 where: short stacking energy: -33.338 Base-Backbone interact. energy: -0.595 local terms energy: -93.426355 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -30.040 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: 2.326 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -567.126325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.126325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.126325 (E_RNA) where: Base-Base interactions energy: -403.451 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -163.674413 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -33.764 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.404 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -566.026993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.026993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.026993 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.038 local terms energy: -160.147234 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -557.837390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.837390 (E_RNA) where: Base-Base interactions energy: -392.978 where: short stacking energy: -153.382 Base-Backbone interact. energy: -0.043 local terms energy: -164.815683 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -539.085095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.085095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.085095 (E_RNA) where: Base-Base interactions energy: -387.149 where: short stacking energy: -149.216 Base-Backbone interact. energy: -0.003 local terms energy: -151.933080 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -47.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -536.773383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.773383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.773383 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -143.327 Base-Backbone interact. energy: -0.330 local terms energy: -153.800030 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.222 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -45.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -520.797216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.797216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.797216 (E_RNA) where: Base-Base interactions energy: -380.584 where: short stacking energy: -147.498 Base-Backbone interact. energy: 4.175 local terms energy: -144.387908 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -46.805 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: 404 Temperature: 1.200000 Total energy: -515.824214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.824214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.824214 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -139.307 Base-Backbone interact. energy: -0.016 local terms energy: -148.809013 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -441.706764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.706764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.706764 (E_RNA) where: Base-Base interactions energy: -317.402 where: short stacking energy: -113.800 Base-Backbone interact. energy: 0.572 local terms energy: -124.876651 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -31.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -395.344972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.344972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.344972 (E_RNA) where: Base-Base interactions energy: -300.557 where: short stacking energy: -116.336 Base-Backbone interact. energy: -0.349 local terms energy: -94.439306 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -148.931739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.931739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.931739 (E_RNA) where: Base-Base interactions energy: -64.662 where: short stacking energy: -40.497 Base-Backbone interact. energy: -0.831 local terms energy: -83.438736 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -565.188403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.188403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.188403 (E_RNA) where: Base-Base interactions energy: -397.891 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.002 local terms energy: -170.064449 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.769 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -561.793804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793804 (E_RNA) where: Base-Base interactions energy: -399.964 where: short stacking energy: -169.299 Base-Backbone interact. energy: -0.036 local terms energy: -161.794054 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -547.147643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147643 (E_RNA) where: Base-Base interactions energy: -395.715 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.051 local terms energy: -151.892674 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -534.203291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.203291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.203291 (E_RNA) where: Base-Base interactions energy: -383.604 where: short stacking energy: -145.916 Base-Backbone interact. energy: -0.108 local terms energy: -150.491317 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -45.863 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: 5 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -535.671459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.671459 (E_RNA) where: Base-Base interactions energy: -384.249 where: short stacking energy: -150.947 Base-Backbone interact. energy: -0.297 local terms energy: -151.124979 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -48.900 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: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -521.068620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.068620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.068620 (E_RNA) where: Base-Base interactions energy: -372.524 where: short stacking energy: -140.073 Base-Backbone interact. energy: -0.140 local terms energy: -148.404262 where: bonds (distance) C4'-P energy: -25.823 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -44.355 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: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -519.196722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.196722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.196722 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.212 local terms energy: -142.779933 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -419.553574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.553574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.553574 (E_RNA) where: Base-Base interactions energy: -300.191 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.112 local terms energy: -119.250682 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -401.407462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.407462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.407462 (E_RNA) where: Base-Base interactions energy: -293.525 where: short stacking energy: -111.861 Base-Backbone interact. energy: 0.354 local terms energy: -108.236634 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -25.113 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: 405 Temperature: 1.350000 Total energy: -134.511025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.511025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.511025 (E_RNA) where: Base-Base interactions energy: -46.463 where: short stacking energy: -30.933 Base-Backbone interact. energy: -0.460 local terms energy: -87.587847 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -561.426754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.426754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.426754 (E_RNA) where: Base-Base interactions energy: -401.431 where: short stacking energy: -159.018 Base-Backbone interact. energy: -0.021 local terms energy: -159.974223 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -559.290570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.290570 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -155.604 Base-Backbone interact. energy: 0.985 local terms energy: -154.889101 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -25.727 tors. eta vs tors. theta energy: -50.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -551.781903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.781903 (E_RNA) where: Base-Base interactions energy: -397.457 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.001 local terms energy: -154.324409 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -540.379720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.379720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.379720 (E_RNA) where: Base-Base interactions energy: -385.613 where: short stacking energy: -152.279 Base-Backbone interact. energy: -0.575 local terms energy: -154.192263 where: bonds (distance) C4'-P energy: -29.582 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -541.303784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.303784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.303784 (E_RNA) where: Base-Base interactions energy: -387.692 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.003 local terms energy: -153.608668 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -50.958 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -521.549764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.549764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.549764 (E_RNA) where: Base-Base interactions energy: -378.795 where: short stacking energy: -147.917 Base-Backbone interact. energy: -0.125 local terms energy: -142.629421 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -44.825 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: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -525.547776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.547776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.547776 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -143.074 Base-Backbone interact. energy: -0.017 local terms energy: -143.214997 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -45.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -390.519928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519928 (E_RNA) where: Base-Base interactions energy: -269.676 where: short stacking energy: -102.147 Base-Backbone interact. energy: 0.016 local terms energy: -120.859454 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -21.825 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -390.472650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.472650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.472650 (E_RNA) where: Base-Base interactions energy: -269.888 where: short stacking energy: -101.729 Base-Backbone interact. energy: 2.613 local terms energy: -123.198027 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -25.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -124.217954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.217954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.217954 (E_RNA) where: Base-Base interactions energy: -56.983 where: short stacking energy: -46.600 Base-Backbone interact. energy: 0.598 local terms energy: -67.833360 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: 3.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -568.645992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.645992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.645992 (E_RNA) where: Base-Base interactions energy: -398.653 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.006 local terms energy: -169.987509 where: bonds (distance) C4'-P energy: -28.488 bonds (distance) P-C4' energy: -33.539 flat angles C4'-P-C4' energy: -33.306 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -546.986346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.986346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.986346 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -157.965 Base-Backbone interact. energy: -0.002 local terms energy: -152.726341 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -50.022 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: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -555.921315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921315 (E_RNA) where: Base-Base interactions energy: -406.299 where: short stacking energy: -162.065 Base-Backbone interact. energy: -0.004 local terms energy: -150.717525 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -558.417748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.417748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.417748 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -154.024 Base-Backbone interact. energy: -0.000 local terms energy: -164.064333 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -30.843 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -539.965659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.965659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.965659 (E_RNA) where: Base-Base interactions energy: -387.453 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.649 local terms energy: -151.864386 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -44.517 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: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -526.028143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.028143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.028143 (E_RNA) where: Base-Base interactions energy: -369.280 where: short stacking energy: -144.201 Base-Backbone interact. energy: -0.019 local terms energy: -157.533857 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -34.268 flat angles P-C4'-P energy: -22.008 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: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -530.408787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.408787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.408787 (E_RNA) where: Base-Base interactions energy: -390.777 where: short stacking energy: -161.920 Base-Backbone interact. energy: -0.002 local terms energy: -139.629870 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -18.757 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -419.912109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.912109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.912109 (E_RNA) where: Base-Base interactions energy: -304.987 where: short stacking energy: -116.808 Base-Backbone interact. energy: 0.391 local terms energy: -115.315914 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -26.110 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: 9, replica: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -377.292124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.292124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.292124 (E_RNA) where: Base-Base interactions energy: -273.760 where: short stacking energy: -100.345 Base-Backbone interact. energy: 2.407 local terms energy: -105.938816 where: bonds (distance) C4'-P energy: -26.120 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -145.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.796950 (E_RNA) where: Base-Base interactions energy: -56.160 where: short stacking energy: -37.132 Base-Backbone interact. energy: -1.496 local terms energy: -88.140325 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -562.041782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.041782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.041782 (E_RNA) where: Base-Base interactions energy: -397.305 where: short stacking energy: -163.247 Base-Backbone interact. energy: -0.001 local terms energy: -164.735803 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -563.936511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.936511 (E_RNA) where: Base-Base interactions energy: -403.235 where: short stacking energy: -163.825 Base-Backbone interact. energy: -0.332 local terms energy: -160.369976 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -27.592 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -552.438661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.438661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.438661 (E_RNA) where: Base-Base interactions energy: -394.237 where: short stacking energy: -149.627 Base-Backbone interact. energy: 1.198 local terms energy: -159.399614 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -48.162 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -547.644336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.644336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.644336 (E_RNA) where: Base-Base interactions energy: -397.386 where: short stacking energy: -157.002 Base-Backbone interact. energy: -0.015 local terms energy: -151.215267 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -535.825905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.825905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.825905 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -145.415 Base-Backbone interact. energy: -0.585 local terms energy: -153.769423 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -44.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -529.909291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.909291 (E_RNA) where: Base-Base interactions energy: -384.646 where: short stacking energy: -151.940 Base-Backbone interact. energy: -0.393 local terms energy: -144.870479 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -525.402415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.402415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.402415 (E_RNA) where: Base-Base interactions energy: -375.775 where: short stacking energy: -149.640 Base-Backbone interact. energy: -0.301 local terms energy: -149.327039 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -47.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -388.547015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.547015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.547015 (E_RNA) where: Base-Base interactions energy: -286.521 where: short stacking energy: -100.697 Base-Backbone interact. energy: 0.800 local terms energy: -102.825402 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -25.474 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: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -362.849773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.849773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.849773 (E_RNA) where: Base-Base interactions energy: -250.364 where: short stacking energy: -96.949 Base-Backbone interact. energy: 0.096 local terms energy: -112.581366 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -144.353088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.353088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.353088 (E_RNA) where: Base-Base interactions energy: -56.750 where: short stacking energy: -36.483 Base-Backbone interact. energy: -0.807 local terms energy: -86.797052 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -569.164584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.164584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.164584 (E_RNA) where: Base-Base interactions energy: -410.908 where: short stacking energy: -164.485 Base-Backbone interact. energy: -0.052 local terms energy: -158.204616 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -545.921934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.921934 (E_RNA) where: Base-Base interactions energy: -395.663 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.008 local terms energy: -150.251589 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -563.955900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955900 (E_RNA) where: Base-Base interactions energy: -402.112 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.165 local terms energy: -161.678884 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -539.384656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.384656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.384656 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -144.589 Base-Backbone interact. energy: -0.001 local terms energy: -156.198707 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -45.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -531.328094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.328094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.328094 (E_RNA) where: Base-Base interactions energy: -382.905 where: short stacking energy: -148.138 Base-Backbone interact. energy: -0.561 local terms energy: -147.862272 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -522.453523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.453523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.453523 (E_RNA) where: Base-Base interactions energy: -376.599 where: short stacking energy: -145.448 Base-Backbone interact. energy: -0.019 local terms energy: -145.835493 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -508.302403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302403 (E_RNA) where: Base-Base interactions energy: -377.031 where: short stacking energy: -145.435 Base-Backbone interact. energy: 3.231 local terms energy: -135.747826 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -354.491394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.491394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.491394 (E_RNA) where: Base-Base interactions energy: -240.374 where: short stacking energy: -98.808 Base-Backbone interact. energy: -0.824 local terms energy: -113.293277 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -21.938 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: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -396.530574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.530574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.530574 (E_RNA) where: Base-Base interactions energy: -287.558 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.470 local terms energy: -108.502958 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -25.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -122.522058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522058 (E_RNA) where: Base-Base interactions energy: -48.082 where: short stacking energy: -28.078 Base-Backbone interact. energy: 2.267 local terms energy: -76.707144 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -6.644 tors. eta vs tors. theta energy: 3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -571.459022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.459022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.459022 (E_RNA) where: Base-Base interactions energy: -405.235 where: short stacking energy: -162.217 Base-Backbone interact. energy: -0.001 local terms energy: -166.222467 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -48.563 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: 410 Temperature: 0.950000 Total energy: -551.392812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.392812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.392812 (E_RNA) where: Base-Base interactions energy: -396.933 where: short stacking energy: -155.314 Base-Backbone interact. energy: -0.003 local terms energy: -154.456939 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -27.564 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: 3, replica: 9 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -555.791107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791107 (E_RNA) where: Base-Base interactions energy: -402.202 where: short stacking energy: -159.645 Base-Backbone interact. energy: -0.000 local terms energy: -155.153868 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -34.193 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -534.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.977389 (E_RNA) where: Base-Base interactions energy: -389.413 where: short stacking energy: -157.844 Base-Backbone interact. energy: -0.009 local terms energy: -146.270358 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -530.045688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.045688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.045688 (E_RNA) where: Base-Base interactions energy: -374.718 where: short stacking energy: -144.064 Base-Backbone interact. energy: -0.166 local terms energy: -155.161313 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -47.556 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -520.629440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.629440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.629440 (E_RNA) where: Base-Base interactions energy: -385.873 where: short stacking energy: -153.827 Base-Backbone interact. energy: -0.004 local terms energy: -134.753038 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -45.263 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -515.716825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.716825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.716825 (E_RNA) where: Base-Base interactions energy: -380.719 where: short stacking energy: -146.117 Base-Backbone interact. energy: -0.023 local terms energy: -135.243194 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -374.353621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.353621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.353621 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -109.057 Base-Backbone interact. energy: -0.543 local terms energy: -118.664512 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -30.915 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: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -329.872679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.872679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.872679 (E_RNA) where: Base-Base interactions energy: -243.492 where: short stacking energy: -92.716 Base-Backbone interact. energy: 6.247 local terms energy: -92.627540 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -11.206 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: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -127.180329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.180329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.180329 (E_RNA) where: Base-Base interactions energy: -40.707 where: short stacking energy: -31.781 Base-Backbone interact. energy: 0.751 local terms energy: -87.224675 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -567.395569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.395569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395569 (E_RNA) where: Base-Base interactions energy: -407.725 where: short stacking energy: -164.183 Base-Backbone interact. energy: -0.001 local terms energy: -159.669695 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -32.271 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -51.043 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: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -560.650560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.650560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.650560 (E_RNA) where: Base-Base interactions energy: -399.903 where: short stacking energy: -156.812 Base-Backbone interact. energy: -0.493 local terms energy: -160.254442 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -49.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -542.839436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.839436 (E_RNA) where: Base-Base interactions energy: -390.835 where: short stacking energy: -154.487 Base-Backbone interact. energy: -0.122 local terms energy: -151.881665 where: bonds (distance) C4'-P energy: -26.596 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -23.427 tors. eta vs tors. theta energy: -47.197 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: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -544.536546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.536546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.536546 (E_RNA) where: Base-Base interactions energy: -388.570 where: short stacking energy: -151.111 Base-Backbone interact. energy: -0.212 local terms energy: -156.263747 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.982 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: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -534.634202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.634202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.634202 (E_RNA) where: Base-Base interactions energy: -391.716 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.003 local terms energy: -142.915111 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -45.805 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: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -517.960656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.960656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.960656 (E_RNA) where: Base-Base interactions energy: -375.092 where: short stacking energy: -145.233 Base-Backbone interact. energy: -0.010 local terms energy: -143.617131 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -47.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -519.589356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589356 (E_RNA) where: Base-Base interactions energy: -376.303 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.030 local terms energy: -143.255951 where: bonds (distance) C4'-P energy: -21.839 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -46.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -375.958531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.958531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.958531 (E_RNA) where: Base-Base interactions energy: -266.779 where: short stacking energy: -96.224 Base-Backbone interact. energy: -0.929 local terms energy: -108.249763 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -25.890 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: 3 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -351.049161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.049161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.049161 (E_RNA) where: Base-Base interactions energy: -235.295 where: short stacking energy: -91.910 Base-Backbone interact. energy: 0.210 local terms energy: -115.964534 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -16.970 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: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -125.852275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.852275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.852275 (E_RNA) where: Base-Base interactions energy: -63.234 where: short stacking energy: -48.222 Base-Backbone interact. energy: 0.559 local terms energy: -63.177208 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -4.909 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -566.691736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.691736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.691736 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.003 local terms energy: -160.944108 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -29.162 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -562.327211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.327211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.327211 (E_RNA) where: Base-Base interactions energy: -400.470 where: short stacking energy: -156.198 Base-Backbone interact. energy: -0.019 local terms energy: -162.023694 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -49.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -545.401236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.401236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.401236 (E_RNA) where: Base-Base interactions energy: -388.830 where: short stacking energy: -153.455 Base-Backbone interact. energy: -0.075 local terms energy: -156.495887 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -46.755 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: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -529.296217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296217 (E_RNA) where: Base-Base interactions energy: -388.095 where: short stacking energy: -148.588 Base-Backbone interact. energy: -0.029 local terms energy: -141.171894 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -28.402 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -42.604 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: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -546.340191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.340191 (E_RNA) where: Base-Base interactions energy: -399.675 where: short stacking energy: -158.858 Base-Backbone interact. energy: -0.005 local terms energy: -146.660379 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -25.939 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -524.366706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.366706 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -154.196 Base-Backbone interact. energy: 0.184 local terms energy: -137.787087 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -46.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -522.927797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927797 (E_RNA) where: Base-Base interactions energy: -381.354 where: short stacking energy: -141.472 Base-Backbone interact. energy: -0.418 local terms energy: -141.155511 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -47.630 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: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -366.698996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.698996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.698996 (E_RNA) where: Base-Base interactions energy: -256.534 where: short stacking energy: -92.401 Base-Backbone interact. energy: -0.136 local terms energy: -110.029237 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -20.527 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: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -342.094922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.094922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.094922 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -95.032 Base-Backbone interact. energy: -1.852 local terms energy: -100.165592 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -17.976 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: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -128.099697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.099697 (E_RNA) where: Base-Base interactions energy: -42.526 where: short stacking energy: -41.414 Base-Backbone interact. energy: -1.614 local terms energy: -85.288779 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: 1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -564.773722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.773722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.773722 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -163.155 Base-Backbone interact. energy: -0.003 local terms energy: -160.572012 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -560.775326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.775326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.775326 (E_RNA) where: Base-Base interactions energy: -406.329 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.002 local terms energy: -154.445027 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -52.121 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: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -552.701095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.701095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.701095 (E_RNA) where: Base-Base interactions energy: -388.121 where: short stacking energy: -147.179 Base-Backbone interact. energy: -0.255 local terms energy: -164.325101 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -546.692068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.692068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.692068 (E_RNA) where: Base-Base interactions energy: -393.131 where: short stacking energy: -155.301 Base-Backbone interact. energy: -0.002 local terms energy: -155.477212 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.918 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -534.011201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.011201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.011201 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.002 local terms energy: -142.969409 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -45.193 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -532.694897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.694897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.694897 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -147.072 Base-Backbone interact. energy: -0.257 local terms energy: -153.077818 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.352 flat angles C4'-P-C4' energy: -30.874 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -45.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -525.851589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.851589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.851589 (E_RNA) where: Base-Base interactions energy: -378.606 where: short stacking energy: -146.424 Base-Backbone interact. energy: -0.005 local terms energy: -147.381046 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -372.375669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.375669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.375669 (E_RNA) where: Base-Base interactions energy: -272.120 where: short stacking energy: -102.430 Base-Backbone interact. energy: 0.056 local terms energy: -100.311853 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -21.962 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: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -279.114575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.114575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.114575 (E_RNA) where: Base-Base interactions energy: -184.710 where: short stacking energy: -64.335 Base-Backbone interact. energy: -0.653 local terms energy: -93.751860 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -134.706352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.706352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.706352 (E_RNA) where: Base-Base interactions energy: -58.330 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.515 local terms energy: -76.474485 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: 9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -572.112782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.112782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.112782 (E_RNA) where: Base-Base interactions energy: -400.130 where: short stacking energy: -156.379 Base-Backbone interact. energy: -0.010 local terms energy: -171.972797 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.761 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -558.519104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.519104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.519104 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -163.801 Base-Backbone interact. energy: -0.042 local terms energy: -155.220388 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -552.442430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.442430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.442430 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -159.480 Base-Backbone interact. energy: -0.002 local terms energy: -152.327809 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -50.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -549.229945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.229945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.229945 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.047 local terms energy: -158.766970 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -46.710 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -544.859004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.859004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.859004 (E_RNA) where: Base-Base interactions energy: -388.676 where: short stacking energy: -152.485 Base-Backbone interact. energy: -0.415 local terms energy: -155.767853 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -47.286 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: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -532.468926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.468926 (E_RNA) where: Base-Base interactions energy: -384.993 where: short stacking energy: -155.136 Base-Backbone interact. energy: -0.004 local terms energy: -147.471650 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -50.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -513.050139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.050139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.050139 (E_RNA) where: Base-Base interactions energy: -367.862 where: short stacking energy: -140.127 Base-Backbone interact. energy: -0.019 local terms energy: -145.168998 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -43.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -384.562278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.562278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.562278 (E_RNA) where: Base-Base interactions energy: -277.378 where: short stacking energy: -105.705 Base-Backbone interact. energy: -0.351 local terms energy: -106.833120 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -257.835739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.835739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.835739 (E_RNA) where: Base-Base interactions energy: -151.296 where: short stacking energy: -52.764 Base-Backbone interact. energy: -1.669 local terms energy: -105.034396 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -12.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -145.245166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.245166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.245166 (E_RNA) where: Base-Base interactions energy: -58.959 where: short stacking energy: -48.276 Base-Backbone interact. energy: 1.254 local terms energy: -87.539754 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -573.101722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101722 (E_RNA) where: Base-Base interactions energy: -409.704 where: short stacking energy: -164.101 Base-Backbone interact. energy: -0.125 local terms energy: -163.272536 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -34.241 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -51.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -558.121318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.121318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121318 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -158.246619 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -556.534825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.534825 (E_RNA) where: Base-Base interactions energy: -402.113 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.008 local terms energy: -154.720998 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -21.948 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -537.498030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.498030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.498030 (E_RNA) where: Base-Base interactions energy: -396.092 where: short stacking energy: -158.476 Base-Backbone interact. energy: -0.134 local terms energy: -141.272355 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -45.650 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: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -543.101717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.101717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.101717 (E_RNA) where: Base-Base interactions energy: -399.793 where: short stacking energy: -148.727 Base-Backbone interact. energy: -0.094 local terms energy: -143.214760 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -41.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -528.613510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.613510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.613510 (E_RNA) where: Base-Base interactions energy: -386.636 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.104 local terms energy: -141.873260 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -509.423439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.423439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.423439 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -137.549 Base-Backbone interact. energy: -0.004 local terms energy: -141.614918 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -43.146 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: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -385.039058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.039058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.039058 (E_RNA) where: Base-Base interactions energy: -271.737 where: short stacking energy: -111.634 Base-Backbone interact. energy: 0.873 local terms energy: -114.175097 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -21.338 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -31.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -254.902196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.902196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.902196 (E_RNA) where: Base-Base interactions energy: -161.838 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.583 local terms energy: -92.873981 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -115.012836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.012836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.012836 (E_RNA) where: Base-Base interactions energy: -33.252 where: short stacking energy: -32.865 Base-Backbone interact. energy: -0.192 local terms energy: -81.568569 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: 6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -565.831574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.831574 (E_RNA) where: Base-Base interactions energy: -410.866 where: short stacking energy: -159.229 Base-Backbone interact. energy: -0.044 local terms energy: -154.922405 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -563.898256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.898256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.898256 (E_RNA) where: Base-Base interactions energy: -398.019 where: short stacking energy: -159.292 Base-Backbone interact. energy: -0.003 local terms energy: -165.876345 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -25.853 tors. eta vs tors. theta energy: -48.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -562.063139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.063139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.063139 (E_RNA) where: Base-Base interactions energy: -398.577 where: short stacking energy: -158.504 Base-Backbone interact. energy: -0.042 local terms energy: -163.444316 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -26.538 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -536.833170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833170 (E_RNA) where: Base-Base interactions energy: -385.919 where: short stacking energy: -151.724 Base-Backbone interact. energy: -0.419 local terms energy: -150.495454 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -47.597 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: 416 Temperature: 1.100000 Total energy: -535.011555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.011555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011555 (E_RNA) where: Base-Base interactions energy: -386.596 where: short stacking energy: -157.253 Base-Backbone interact. energy: -0.004 local terms energy: -148.411063 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.227 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.035 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: 6, replica: 5 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -532.448989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.448989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.448989 (E_RNA) where: Base-Base interactions energy: -376.391 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.006 local terms energy: -156.052040 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -45.680 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -511.709452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.709452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.709452 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -138.575 Base-Backbone interact. energy: -0.005 local terms energy: -138.538285 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -45.142 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: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -373.660082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660082 (E_RNA) where: Base-Base interactions energy: -256.165 where: short stacking energy: -102.860 Base-Backbone interact. energy: 1.677 local terms energy: -119.171820 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -23.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -230.365412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.365412 (E_RNA) where: Base-Base interactions energy: -155.618 where: short stacking energy: -69.889 Base-Backbone interact. energy: -1.619 local terms energy: -73.128644 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -2.597 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: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -119.656883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.656883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.656883 (E_RNA) where: Base-Base interactions energy: -35.381 where: short stacking energy: -28.903 Base-Backbone interact. energy: -0.724 local terms energy: -85.843395 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: 5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -571.154527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.154527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.154527 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -159.071 Base-Backbone interact. energy: -0.043 local terms energy: -166.982683 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -48.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -556.188062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.188062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.188062 (E_RNA) where: Base-Base interactions energy: -403.450 where: short stacking energy: -155.072 Base-Backbone interact. energy: -0.002 local terms energy: -152.735453 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -551.838238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.838238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.838238 (E_RNA) where: Base-Base interactions energy: -398.711 where: short stacking energy: -153.617 Base-Backbone interact. energy: 0.788 local terms energy: -153.915474 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -532.530405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.530405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.530405 (E_RNA) where: Base-Base interactions energy: -386.288 where: short stacking energy: -147.369 Base-Backbone interact. energy: -0.101 local terms energy: -146.141519 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -527.902204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.902204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.902204 (E_RNA) where: Base-Base interactions energy: -376.875 where: short stacking energy: -141.640 Base-Backbone interact. energy: -0.001 local terms energy: -151.025996 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -44.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -535.917272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.917272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.917272 (E_RNA) where: Base-Base interactions energy: -380.992 where: short stacking energy: -150.374 Base-Backbone interact. energy: -0.664 local terms energy: -154.261563 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -518.819337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.819337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.819337 (E_RNA) where: Base-Base interactions energy: -375.686 where: short stacking energy: -143.196 Base-Backbone interact. energy: -0.302 local terms energy: -145.065709 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -368.240308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.240308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.240308 (E_RNA) where: Base-Base interactions energy: -275.349 where: short stacking energy: -102.541 Base-Backbone interact. energy: -1.292 local terms energy: -91.599713 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -18.614 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: 3 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -231.780515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.780515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.780515 (E_RNA) where: Base-Base interactions energy: -134.800 where: short stacking energy: -65.234 Base-Backbone interact. energy: -0.328 local terms energy: -97.037388 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -8.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -118.239476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239476 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -31.790 Base-Backbone interact. energy: -1.463 local terms energy: -71.205959 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -558.958560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.958560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.958560 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -156.732 Base-Backbone interact. energy: -0.230 local terms energy: -162.580985 where: bonds (distance) C4'-P energy: -32.018 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -547.439088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.439088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.439088 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -154.171 Base-Backbone interact. energy: -0.438 local terms energy: -146.503915 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -47.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -552.465319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465319 (E_RNA) where: Base-Base interactions energy: -398.405 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.042 local terms energy: -154.018968 where: bonds (distance) C4'-P energy: -28.067 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -47.677 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -548.337036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.337036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.337036 (E_RNA) where: Base-Base interactions energy: -391.741 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.008 local terms energy: -156.588012 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -538.960732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.960732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.960732 (E_RNA) where: Base-Base interactions energy: -385.030 where: short stacking energy: -152.846 Base-Backbone interact. energy: -1.663 local terms energy: -152.267933 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -47.260 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -528.593095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593095 (E_RNA) where: Base-Base interactions energy: -382.907 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.003 local terms energy: -145.683782 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -513.769023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.769023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.769023 (E_RNA) where: Base-Base interactions energy: -386.106 where: short stacking energy: -144.101 Base-Backbone interact. energy: -0.041 local terms energy: -131.800862 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -41.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -376.027835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.027835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.027835 (E_RNA) where: Base-Base interactions energy: -284.665 where: short stacking energy: -106.846 Base-Backbone interact. energy: 0.738 local terms energy: -92.101026 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -14.664 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -17.664 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -250.101240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.101240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.101240 (E_RNA) where: Base-Base interactions energy: -157.373 where: short stacking energy: -74.634 Base-Backbone interact. energy: -0.342 local terms energy: -92.386178 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -13.159 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: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -170.506569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.506569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.506569 (E_RNA) where: Base-Base interactions energy: -89.614 where: short stacking energy: -50.625 Base-Backbone interact. energy: -0.230 local terms energy: -80.663012 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -1.990 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: 1, replica: 1 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -574.016930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.016930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.016930 (E_RNA) where: Base-Base interactions energy: -401.701 where: short stacking energy: -167.113 Base-Backbone interact. energy: -0.006 local terms energy: -172.309149 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -556.827910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.827910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.827910 (E_RNA) where: Base-Base interactions energy: -401.099 where: short stacking energy: -162.966 Base-Backbone interact. energy: -0.021 local terms energy: -155.708060 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -554.543666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.543666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.543666 (E_RNA) where: Base-Base interactions energy: -402.871 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.125 local terms energy: -151.547806 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -537.728839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.728839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.728839 (E_RNA) where: Base-Base interactions energy: -385.626 where: short stacking energy: -150.493 Base-Backbone interact. energy: -0.028 local terms energy: -152.074579 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -45.926 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: 5, replica: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -544.259799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.259799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.259799 (E_RNA) where: Base-Base interactions energy: -390.271 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.295 local terms energy: -153.693435 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -49.397 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -520.472201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.472201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.472201 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -143.579 Base-Backbone interact. energy: 0.145 local terms energy: -146.963321 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -42.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -523.368796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.368796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.368796 (E_RNA) where: Base-Base interactions energy: -372.861 where: short stacking energy: -145.588 Base-Backbone interact. energy: 0.442 local terms energy: -150.949994 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -31.027 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -20.542 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: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -367.179687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179687 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -99.044 Base-Backbone interact. energy: -1.769 local terms energy: -115.415086 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -257.989295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.989295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.989295 (E_RNA) where: Base-Base interactions energy: -170.844 where: short stacking energy: -82.875 Base-Backbone interact. energy: 1.036 local terms energy: -88.181052 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -9.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -199.287328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.287328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.287328 (E_RNA) where: Base-Base interactions energy: -90.193 where: short stacking energy: -49.851 Base-Backbone interact. energy: 0.539 local terms energy: -109.633107 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -22.328 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -563.934050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.934050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.934050 (E_RNA) where: Base-Base interactions energy: -398.161 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.019 local terms energy: -165.754395 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.919 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -558.759516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.759516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.759516 (E_RNA) where: Base-Base interactions energy: -405.230 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.138 local terms energy: -155.352070 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -561.970745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.970745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.970745 (E_RNA) where: Base-Base interactions energy: -404.128 where: short stacking energy: -163.413 Base-Backbone interact. energy: -0.026 local terms energy: -157.817122 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -52.084 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -546.382282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.382282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.382282 (E_RNA) where: Base-Base interactions energy: -388.746 where: short stacking energy: -154.463 Base-Backbone interact. energy: -0.006 local terms energy: -157.629950 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -537.759536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.759536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.759536 (E_RNA) where: Base-Base interactions energy: -387.862 where: short stacking energy: -149.124 Base-Backbone interact. energy: -0.006 local terms energy: -151.429696 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -46.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -521.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.049224 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -150.356 Base-Backbone interact. energy: -0.003 local terms energy: -144.408382 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.867 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -515.776945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.776945 (E_RNA) where: Base-Base interactions energy: -380.336 where: short stacking energy: -151.926 Base-Backbone interact. energy: -0.012 local terms energy: -135.428977 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -359.740559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.740559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.740559 (E_RNA) where: Base-Base interactions energy: -250.029 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.923 local terms energy: -108.788509 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -27.438 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: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -233.659063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.659063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.659063 (E_RNA) where: Base-Base interactions energy: -140.906 where: short stacking energy: -55.441 Base-Backbone interact. energy: -0.776 local terms energy: -91.977230 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.537 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -178.453881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.453881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.453881 (E_RNA) where: Base-Base interactions energy: -109.226 where: short stacking energy: -56.366 Base-Backbone interact. energy: -0.364 local terms energy: -68.864715 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -8.627 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -4.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -567.771929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771929 (E_RNA) where: Base-Base interactions energy: -408.711 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.534 local terms energy: -158.526948 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -564.110196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.110196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.110196 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -161.735 Base-Backbone interact. energy: -0.413 local terms energy: -159.979996 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -549.934595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.934595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.934595 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -158.172 Base-Backbone interact. energy: 0.072 local terms energy: -154.560727 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -32.399 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -544.054380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.054380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054380 (E_RNA) where: Base-Base interactions energy: -393.352 where: short stacking energy: -147.119 Base-Backbone interact. energy: -0.157 local terms energy: -150.545428 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -28.073 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -44.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -534.486308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.486308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.486308 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -154.710 Base-Backbone interact. energy: -0.320 local terms energy: -152.366332 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -514.309373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.309373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309373 (E_RNA) where: Base-Base interactions energy: -367.498 where: short stacking energy: -139.073 Base-Backbone interact. energy: -0.263 local terms energy: -146.548173 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -44.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -518.237679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.237679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.237679 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -147.273 Base-Backbone interact. energy: -0.007 local terms energy: -144.318242 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -48.508 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: 4 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -373.427870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.427870 (E_RNA) where: Base-Base interactions energy: -268.311 where: short stacking energy: -91.274 Base-Backbone interact. energy: -1.205 local terms energy: -103.911571 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -19.630 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: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -308.796087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.796087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.796087 (E_RNA) where: Base-Base interactions energy: -212.012 where: short stacking energy: -86.867 Base-Backbone interact. energy: 1.455 local terms energy: -98.239205 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -13.989 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: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -193.678581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.678581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.678581 (E_RNA) where: Base-Base interactions energy: -104.043 where: short stacking energy: -60.487 Base-Backbone interact. energy: 0.867 local terms energy: -90.501996 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -573.320609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.320609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.320609 (E_RNA) where: Base-Base interactions energy: -405.254 where: short stacking energy: -163.101 Base-Backbone interact. energy: -0.411 local terms energy: -168.759185 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -51.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -567.408668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.408668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.408668 (E_RNA) where: Base-Base interactions energy: -395.108 where: short stacking energy: -155.417 Base-Backbone interact. energy: 0.691 local terms energy: -172.991923 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -36.989 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -554.022848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.022848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022848 (E_RNA) where: Base-Base interactions energy: -393.632 where: short stacking energy: -158.922 Base-Backbone interact. energy: -0.148 local terms energy: -160.242711 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -545.426297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.426297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.426297 (E_RNA) where: Base-Base interactions energy: -391.493 where: short stacking energy: -156.248 Base-Backbone interact. energy: -0.002 local terms energy: -153.931032 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -31.163 flat angles C4'-P-C4' energy: -30.995 flat angles P-C4'-P energy: -23.744 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: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -543.509349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.509349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.509349 (E_RNA) where: Base-Base interactions energy: -389.058 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.002 local terms energy: -154.449687 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -524.784279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.784279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.784279 (E_RNA) where: Base-Base interactions energy: -379.310 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.390 local terms energy: -147.305131 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -34.393 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -44.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -519.092899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.092899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.092899 (E_RNA) where: Base-Base interactions energy: -367.176 where: short stacking energy: -136.713 Base-Backbone interact. energy: -0.231 local terms energy: -152.228222 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -410.339151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.339151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.339151 (E_RNA) where: Base-Base interactions energy: -295.192 where: short stacking energy: -104.690 Base-Backbone interact. energy: 6.545 local terms energy: -121.691592 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -23.706 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: 9, replica: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -345.736754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.736754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.736754 (E_RNA) where: Base-Base interactions energy: -231.206 where: short stacking energy: -83.060 Base-Backbone interact. energy: -1.158 local terms energy: -113.372771 where: bonds (distance) C4'-P energy: -30.346 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -11.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -207.247287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.247287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.247287 (E_RNA) where: Base-Base interactions energy: -100.500 where: short stacking energy: -52.931 Base-Backbone interact. energy: -0.044 local terms energy: -106.702728 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -567.863610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.863610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.863610 (E_RNA) where: Base-Base interactions energy: -404.588 where: short stacking energy: -160.456 Base-Backbone interact. energy: -0.024 local terms energy: -163.251046 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -51.318 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: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -558.489224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.489224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489224 (E_RNA) where: Base-Base interactions energy: -396.311 where: short stacking energy: -158.395 Base-Backbone interact. energy: 0.227 local terms energy: -162.405761 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -52.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -535.338546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.338546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.338546 (E_RNA) where: Base-Base interactions energy: -387.785 where: short stacking energy: -152.147 Base-Backbone interact. energy: -0.066 local terms energy: -147.487618 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -547.349851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.349851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.349851 (E_RNA) where: Base-Base interactions energy: -391.801 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.002 local terms energy: -158.738226 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -537.327344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.327344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327344 (E_RNA) where: Base-Base interactions energy: -385.607 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.003 local terms energy: -151.717243 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -43.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -512.939166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.939166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.939166 (E_RNA) where: Base-Base interactions energy: -375.693 where: short stacking energy: -152.265 Base-Backbone interact. energy: -0.002 local terms energy: -137.832104 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -45.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -512.324533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.324533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.324533 (E_RNA) where: Base-Base interactions energy: -364.053 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.001 local terms energy: -148.270380 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -345.458101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.458101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.458101 (E_RNA) where: Base-Base interactions energy: -239.445 where: short stacking energy: -87.738 Base-Backbone interact. energy: 1.143 local terms energy: -107.156060 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -361.529451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.529451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.529451 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -98.354 Base-Backbone interact. energy: -0.808 local terms energy: -101.378615 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -22.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -133.191816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.191816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.191816 (E_RNA) where: Base-Base interactions energy: -59.080 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.309 local terms energy: -73.802424 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -3.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -568.359930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.359930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.359930 (E_RNA) where: Base-Base interactions energy: -410.037 where: short stacking energy: -161.073 Base-Backbone interact. energy: -0.003 local terms energy: -158.320314 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -50.121 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: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -561.733622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733622 (E_RNA) where: Base-Base interactions energy: -402.252 where: short stacking energy: -160.804 Base-Backbone interact. energy: -0.047 local terms energy: -159.435208 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -46.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -552.900098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.900098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.900098 (E_RNA) where: Base-Base interactions energy: -386.831 where: short stacking energy: -149.120 Base-Backbone interact. energy: -0.007 local terms energy: -166.062367 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.899 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -540.119080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.119080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119080 (E_RNA) where: Base-Base interactions energy: -383.504 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.734 local terms energy: -155.880824 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -522.151788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.151788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.151788 (E_RNA) where: Base-Base interactions energy: -373.631 where: short stacking energy: -143.279 Base-Backbone interact. energy: -0.339 local terms energy: -148.181659 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -42.522 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -532.621577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.621577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621577 (E_RNA) where: Base-Base interactions energy: -383.081 where: short stacking energy: -148.369 Base-Backbone interact. energy: -0.008 local terms energy: -149.532967 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -29.295 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -47.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -523.011736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.011736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.011736 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -144.574 Base-Backbone interact. energy: -0.090 local terms energy: -148.561732 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -339.643491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.643491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.643491 (E_RNA) where: Base-Base interactions energy: -252.298 where: short stacking energy: -88.288 Base-Backbone interact. energy: 6.502 local terms energy: -93.847998 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -16.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -340.037543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.037543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.037543 (E_RNA) where: Base-Base interactions energy: -241.133 where: short stacking energy: -94.147 Base-Backbone interact. energy: 4.968 local terms energy: -103.872060 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -19.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -159.838957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.838957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.838957 (E_RNA) where: Base-Base interactions energy: -69.759 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.102 local terms energy: -89.977544 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: 4.064 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: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -572.137551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.137551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.137551 (E_RNA) where: Base-Base interactions energy: -410.057 where: short stacking energy: -164.040 Base-Backbone interact. energy: -0.018 local terms energy: -162.062541 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -25.911 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: 2, replica: 8 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -561.158170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.158170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.158170 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -155.095 Base-Backbone interact. energy: -0.001 local terms energy: -165.311915 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -49.505 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: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -553.268330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.268330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.268330 (E_RNA) where: Base-Base interactions energy: -396.936 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.049 local terms energy: -157.341238 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -533.797436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.797436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.797436 (E_RNA) where: Base-Base interactions energy: -388.961 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.125 local terms energy: -144.711299 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -532.479951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.479951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.479951 (E_RNA) where: Base-Base interactions energy: -388.909 where: short stacking energy: -151.204 Base-Backbone interact. energy: -0.004 local terms energy: -143.566919 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -48.273 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: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.135986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.135986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.135986 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -153.520 Base-Backbone interact. energy: -0.653 local terms energy: -141.168657 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -23.487 tors. eta vs tors. theta energy: -49.226 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: 7, replica: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -514.843122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.843122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.843122 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -145.857 Base-Backbone interact. energy: -0.020 local terms energy: -146.543466 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -336.823746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.823746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.823746 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -74.936 Base-Backbone interact. energy: -0.928 local terms energy: -104.081808 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -13.274 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: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -323.259925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.259925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.259925 (E_RNA) where: Base-Base interactions energy: -218.139 where: short stacking energy: -85.503 Base-Backbone interact. energy: -1.615 local terms energy: -103.505912 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -19.419 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: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -120.276276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.276276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.276276 (E_RNA) where: Base-Base interactions energy: -43.187 where: short stacking energy: -29.417 Base-Backbone interact. energy: -0.437 local terms energy: -76.652088 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: 3.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -568.472516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.472516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472516 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -164.295 Base-Backbone interact. energy: -0.012 local terms energy: -165.523083 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -566.122123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.122123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122123 (E_RNA) where: Base-Base interactions energy: -411.395 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.042 local terms energy: -154.684698 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -48.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -553.045250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.045250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.045250 (E_RNA) where: Base-Base interactions energy: -398.262 where: short stacking energy: -153.898 Base-Backbone interact. energy: -0.000 local terms energy: -154.782924 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -542.548239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.548239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.548239 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.002 local terms energy: -160.555352 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -536.519526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.519526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.519526 (E_RNA) where: Base-Base interactions energy: -397.112 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.000 local terms energy: -140.987829 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.075156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.075156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075156 (E_RNA) where: Base-Base interactions energy: -383.814 where: short stacking energy: -146.887 Base-Backbone interact. energy: -0.052 local terms energy: -150.209062 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -48.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -520.824914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.824914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.824914 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -149.085 Base-Backbone interact. energy: -0.005 local terms energy: -151.309118 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.624 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: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -388.826587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.826587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.826587 (E_RNA) where: Base-Base interactions energy: -282.728 where: short stacking energy: -110.300 Base-Backbone interact. energy: 0.279 local terms energy: -106.378396 where: bonds (distance) C4'-P energy: -13.227 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -352.527410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.527410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.527410 (E_RNA) where: Base-Base interactions energy: -242.929 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.518 local terms energy: -109.080897 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -133.552513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.552513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.552513 (E_RNA) where: Base-Base interactions energy: -52.498 where: short stacking energy: -37.340 Base-Backbone interact. energy: -1.291 local terms energy: -79.763706 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: 0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -573.881567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.881567 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -163.399 Base-Backbone interact. energy: -0.057 local terms energy: -159.497126 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -25.194 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -557.410353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.410353 (E_RNA) where: Base-Base interactions energy: -398.438 where: short stacking energy: -157.013 Base-Backbone interact. energy: -0.009 local terms energy: -158.963973 where: bonds (distance) C4'-P energy: -29.017 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -49.896 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: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -556.971177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.971177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971177 (E_RNA) where: Base-Base interactions energy: -401.413 where: short stacking energy: -163.259 Base-Backbone interact. energy: -0.018 local terms energy: -155.540146 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -25.848 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -538.555195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.555195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.555195 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -144.585 Base-Backbone interact. energy: -0.001 local terms energy: -153.611497 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.249 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: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -536.300619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.300619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.300619 (E_RNA) where: Base-Base interactions energy: -390.653 where: short stacking energy: -150.279 Base-Backbone interact. energy: -0.170 local terms energy: -145.477300 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -46.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -515.628456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.628456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.628456 (E_RNA) where: Base-Base interactions energy: -372.446 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.126 local terms energy: -143.056102 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -46.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -512.177755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.177755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.177755 (E_RNA) where: Base-Base interactions energy: -373.746 where: short stacking energy: -135.676 Base-Backbone interact. energy: 0.271 local terms energy: -138.703511 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -410.779687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.779687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.779687 (E_RNA) where: Base-Base interactions energy: -297.903 where: short stacking energy: -114.936 Base-Backbone interact. energy: 1.813 local terms energy: -114.689950 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -350.640266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.640266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.640266 (E_RNA) where: Base-Base interactions energy: -246.223 where: short stacking energy: -92.310 Base-Backbone interact. energy: 5.793 local terms energy: -110.210339 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -19.905 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: 427 Temperature: 1.350000 Total energy: -127.185708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.185708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.185708 (E_RNA) where: Base-Base interactions energy: -48.487 where: short stacking energy: -43.078 Base-Backbone interact. energy: -1.534 local terms energy: -77.516276 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -572.647970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.647970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.647970 (E_RNA) where: Base-Base interactions energy: -408.748 where: short stacking energy: -162.183 Base-Backbone interact. energy: -0.003 local terms energy: -164.058525 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -568.047424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.047424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.047424 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -165.322 Base-Backbone interact. energy: -0.120 local terms energy: -160.121729 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -550.069705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.069705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.069705 (E_RNA) where: Base-Base interactions energy: -400.291 where: short stacking energy: -161.811 Base-Backbone interact. energy: -0.002 local terms energy: -149.776247 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -32.126 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -47.449 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: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -537.495031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495031 (E_RNA) where: Base-Base interactions energy: -383.157 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.044 local terms energy: -154.293456 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -46.662 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -545.856845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.856845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.856845 (E_RNA) where: Base-Base interactions energy: -385.290 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.003 local terms energy: -161.350194 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -26.378 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -523.562998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.562998 (E_RNA) where: Base-Base interactions energy: -382.898 where: short stacking energy: -150.748 Base-Backbone interact. energy: 0.026 local terms energy: -141.233476 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -48.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -497.442574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.442574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.442574 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -128.899 Base-Backbone interact. energy: -0.083 local terms energy: -145.237091 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -40.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -394.334779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334779 (E_RNA) where: Base-Base interactions energy: -276.301 where: short stacking energy: -98.893 Base-Backbone interact. energy: 2.434 local terms energy: -120.467914 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -22.978 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: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -357.810124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.810124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.810124 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -89.265 Base-Backbone interact. energy: 3.053 local terms energy: -106.906873 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -23.652 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -20.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -123.827120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.827120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.827120 (E_RNA) where: Base-Base interactions energy: -41.279 where: short stacking energy: -28.933 Base-Backbone interact. energy: 0.870 local terms energy: -83.418232 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: 3.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -574.382389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.382389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.382389 (E_RNA) where: Base-Base interactions energy: -404.747 where: short stacking energy: -168.228 Base-Backbone interact. energy: -0.003 local terms energy: -169.631815 where: bonds (distance) C4'-P energy: -30.101 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -52.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -566.458362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.458362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.458362 (E_RNA) where: Base-Base interactions energy: -403.801 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.174 local terms energy: -162.483161 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -49.787 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: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -552.107738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.107738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.107738 (E_RNA) where: Base-Base interactions energy: -397.694 where: short stacking energy: -155.794 Base-Backbone interact. energy: -0.022 local terms energy: -154.392228 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -541.917472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.917472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917472 (E_RNA) where: Base-Base interactions energy: -390.088 where: short stacking energy: -152.773 Base-Backbone interact. energy: -0.188 local terms energy: -151.641766 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -19.311 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -528.746036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.746036 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -143.009 Base-Backbone interact. energy: -0.012 local terms energy: -154.753733 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -543.866488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.866488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866488 (E_RNA) where: Base-Base interactions energy: -384.730 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.005 local terms energy: -159.132157 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -524.940200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940200 (E_RNA) where: Base-Base interactions energy: -374.442 where: short stacking energy: -150.642 Base-Backbone interact. energy: -0.251 local terms energy: -150.247287 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -47.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -377.692222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.692222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.692222 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -100.832 Base-Backbone interact. energy: -0.431 local terms energy: -115.668785 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -31.416 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: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -364.636287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.636287 (E_RNA) where: Base-Base interactions energy: -255.887 where: short stacking energy: -105.807 Base-Backbone interact. energy: -1.403 local terms energy: -107.346311 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -22.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -121.787498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.787498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.787498 (E_RNA) where: Base-Base interactions energy: -49.660 where: short stacking energy: -31.217 Base-Backbone interact. energy: -0.960 local terms energy: -71.167645 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: 2.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -574.352414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352414 (E_RNA) where: Base-Base interactions energy: -408.589 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.002 local terms energy: -165.761043 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -30.953 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -565.617909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.617909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.617909 (E_RNA) where: Base-Base interactions energy: -393.358 where: short stacking energy: -153.594 Base-Backbone interact. energy: -0.288 local terms energy: -172.013137 where: bonds (distance) C4'-P energy: -32.448 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -549.866993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.866993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.866993 (E_RNA) where: Base-Base interactions energy: -396.396 where: short stacking energy: -155.484 Base-Backbone interact. energy: -0.040 local terms energy: -153.431197 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -546.136070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.136070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.136070 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.412 local terms energy: -158.387113 where: bonds (distance) C4'-P energy: -30.465 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -23.083 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -535.660989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.660989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.660989 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.001 local terms energy: -144.666711 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -47.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -525.575986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.575986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.575986 (E_RNA) where: Base-Base interactions energy: -379.092 where: short stacking energy: -142.129 Base-Backbone interact. energy: -0.005 local terms energy: -146.478628 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -45.604 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -525.214751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.214751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.214751 (E_RNA) where: Base-Base interactions energy: -380.638 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.465 local terms energy: -144.624279 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -46.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -344.951206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.951206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.951206 (E_RNA) where: Base-Base interactions energy: -227.071 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.649 local terms energy: -117.556983 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -333.505518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.505518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.505518 (E_RNA) where: Base-Base interactions energy: -235.486 where: short stacking energy: -81.775 Base-Backbone interact. energy: -3.545 local terms energy: -94.473621 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -15.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -126.916523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.916523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.916523 (E_RNA) where: Base-Base interactions energy: -46.573 where: short stacking energy: -43.792 Base-Backbone interact. energy: 0.374 local terms energy: -80.716787 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -2.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -580.859198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.859198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.859198 (E_RNA) where: Base-Base interactions energy: -415.470 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -165.980780 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -548.993383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.993383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993383 (E_RNA) where: Base-Base interactions energy: -387.951 where: short stacking energy: -150.157 Base-Backbone interact. energy: -0.016 local terms energy: -161.026157 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -23.171 tors. eta vs tors. theta energy: -49.450 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: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -550.953728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.953728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.953728 (E_RNA) where: Base-Base interactions energy: -393.512 where: short stacking energy: -150.944 Base-Backbone interact. energy: -0.015 local terms energy: -157.449735 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -531.619741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.619741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619741 (E_RNA) where: Base-Base interactions energy: -383.690 where: short stacking energy: -143.087 Base-Backbone interact. energy: -0.007 local terms energy: -147.922756 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -522.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.237066 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.134 local terms energy: -147.706482 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.196 flat angles P-C4'-P energy: -23.326 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -526.097163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.097163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.097163 (E_RNA) where: Base-Base interactions energy: -374.872 where: short stacking energy: -146.131 Base-Backbone interact. energy: 1.131 local terms energy: -152.356358 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -507.573707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.573707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.573707 (E_RNA) where: Base-Base interactions energy: -372.480 where: short stacking energy: -141.882 Base-Backbone interact. energy: -0.087 local terms energy: -135.006720 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -346.133204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.133204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.133204 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -90.436 Base-Backbone interact. energy: -0.419 local terms energy: -114.840699 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -283.069117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.069117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.069117 (E_RNA) where: Base-Base interactions energy: -174.677 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.745 local terms energy: -107.647783 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -29.328 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -18.654 tors. eta vs tors. theta energy: -8.307 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: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -163.984145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.984145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.984145 (E_RNA) where: Base-Base interactions energy: -84.432 where: short stacking energy: -50.291 Base-Backbone interact. energy: -0.343 local terms energy: -79.209126 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -5.334 tors. eta vs tors. theta energy: -3.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -567.964947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.964947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.964947 (E_RNA) where: Base-Base interactions energy: -400.182 where: short stacking energy: -156.676 Base-Backbone interact. energy: -0.002 local terms energy: -167.780293 where: bonds (distance) C4'-P energy: -30.607 bonds (distance) P-C4' energy: -34.402 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -48.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -567.752497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.752497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.752497 (E_RNA) where: Base-Base interactions energy: -403.892 where: short stacking energy: -164.117 Base-Backbone interact. energy: -0.001 local terms energy: -163.859266 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -34.429 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -559.383095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.383095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.383095 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -157.428 Base-Backbone interact. energy: -0.042 local terms energy: -163.367225 where: bonds (distance) C4'-P energy: -31.587 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -47.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -527.130947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.130947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130947 (E_RNA) where: Base-Base interactions energy: -385.649 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.006 local terms energy: -142.389741 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -20.893 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: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -527.623648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.623648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.623648 (E_RNA) where: Base-Base interactions energy: -386.305 where: short stacking energy: -156.214 Base-Backbone interact. energy: -0.007 local terms energy: -142.585751 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -526.414451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.414451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.414451 (E_RNA) where: Base-Base interactions energy: -374.956 where: short stacking energy: -141.247 Base-Backbone interact. energy: -0.325 local terms energy: -151.133842 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -47.095 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: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -506.832731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.832731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.832731 (E_RNA) where: Base-Base interactions energy: -369.191 where: short stacking energy: -143.705 Base-Backbone interact. energy: -0.732 local terms energy: -136.909932 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -43.526 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: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -381.991711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.991711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.991711 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -113.639 Base-Backbone interact. energy: -0.264 local terms energy: -114.995827 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -28.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -216.252414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.252414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.252414 (E_RNA) where: Base-Base interactions energy: -135.740 where: short stacking energy: -66.949 Base-Backbone interact. energy: -0.415 local terms energy: -80.097253 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -8.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -185.001315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.001315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001315 (E_RNA) where: Base-Base interactions energy: -102.597 where: short stacking energy: -38.489 Base-Backbone interact. energy: 0.374 local terms energy: -82.777751 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.767431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.767431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.767431 (E_RNA) where: Base-Base interactions energy: -411.384 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.001 local terms energy: -161.382836 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -24.547 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -564.610224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610224 (E_RNA) where: Base-Base interactions energy: -393.744 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.012 local terms energy: -170.854182 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -52.862 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: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -551.734408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.734408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.734408 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -152.813 Base-Backbone interact. energy: -0.014 local terms energy: -165.469989 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -34.581 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -21.441 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: 4, replica: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -536.787819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.787819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.787819 (E_RNA) where: Base-Base interactions energy: -390.552 where: short stacking energy: -155.157 Base-Backbone interact. energy: -0.008 local terms energy: -146.396034 where: bonds (distance) C4'-P energy: -30.064 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -33.402 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -46.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -546.508598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.508598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.508598 (E_RNA) where: Base-Base interactions energy: -394.134 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.038 local terms energy: -152.336468 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.588 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -523.716190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.716190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.716190 (E_RNA) where: Base-Base interactions energy: -378.499 where: short stacking energy: -148.274 Base-Backbone interact. energy: -0.007 local terms energy: -145.210454 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -46.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -535.155110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.155110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.155110 (E_RNA) where: Base-Base interactions energy: -396.124 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.024 local terms energy: -139.007451 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -374.173835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.173835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.173835 (E_RNA) where: Base-Base interactions energy: -265.631 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.418 local terms energy: -108.124391 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -23.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -231.408877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.408877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.408877 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -61.306 Base-Backbone interact. energy: -1.235 local terms energy: -92.095598 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -6.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -138.979511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.979511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.979511 (E_RNA) where: Base-Base interactions energy: -59.949 where: short stacking energy: -44.260 Base-Backbone interact. energy: 2.554 local terms energy: -81.585316 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -562.830906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.830906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.830906 (E_RNA) where: Base-Base interactions energy: -403.570 where: short stacking energy: -163.619 Base-Backbone interact. energy: -0.412 local terms energy: -160.821224 where: bonds (distance) C4'-P energy: -31.418 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -558.906200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.906200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.906200 (E_RNA) where: Base-Base interactions energy: -398.744 where: short stacking energy: -160.993 Base-Backbone interact. energy: -0.044 local terms energy: -160.117753 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.877 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -548.521111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.521111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.521111 (E_RNA) where: Base-Base interactions energy: -392.808 where: short stacking energy: -161.425 Base-Backbone interact. energy: -0.004 local terms energy: -155.708610 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -544.250222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.250222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.250222 (E_RNA) where: Base-Base interactions energy: -386.191 where: short stacking energy: -145.219 Base-Backbone interact. energy: -0.003 local terms energy: -158.056028 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -544.362701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.362701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.362701 (E_RNA) where: Base-Base interactions energy: -394.910 where: short stacking energy: -156.672 Base-Backbone interact. energy: -0.239 local terms energy: -149.313960 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -515.057073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.057073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.057073 (E_RNA) where: Base-Base interactions energy: -378.228 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.044 local terms energy: -136.784921 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -524.881949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.881949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.881949 (E_RNA) where: Base-Base interactions energy: -383.849 where: short stacking energy: -150.031 Base-Backbone interact. energy: -0.024 local terms energy: -141.009192 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -408.297975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.297975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.297975 (E_RNA) where: Base-Base interactions energy: -277.088 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.482 local terms energy: -130.727380 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -25.527 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -30.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -185.716886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.716886 (E_RNA) where: Base-Base interactions energy: -107.472 where: short stacking energy: -45.525 Base-Backbone interact. energy: -1.993 local terms energy: -76.829052 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: 0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -131.828011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.828011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.828011 (E_RNA) where: Base-Base interactions energy: -46.527 where: short stacking energy: -34.259 Base-Backbone interact. energy: -0.916 local terms energy: -84.385163 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -8.051 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: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -564.041640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.041640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.041640 (E_RNA) where: Base-Base interactions energy: -397.357 where: short stacking energy: -155.959 Base-Backbone interact. energy: -0.008 local terms energy: -166.840337 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -49.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -558.499830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.499830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.499830 (E_RNA) where: Base-Base interactions energy: -400.687 where: short stacking energy: -158.317 Base-Backbone interact. energy: 0.406 local terms energy: -158.219595 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -30.695 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -550.537932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.537932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.537932 (E_RNA) where: Base-Base interactions energy: -388.599 where: short stacking energy: -151.409 Base-Backbone interact. energy: -0.002 local terms energy: -161.937560 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -548.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.508076 (E_RNA) where: Base-Base interactions energy: -390.299 where: short stacking energy: -149.784 Base-Backbone interact. energy: -0.239 local terms energy: -157.970452 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -34.791 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -47.112 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -544.919601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919601 (E_RNA) where: Base-Base interactions energy: -385.730 where: short stacking energy: -158.812 Base-Backbone interact. energy: -0.003 local terms energy: -159.491232 where: bonds (distance) C4'-P energy: -25.606 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -525.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.773560 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -145.612 Base-Backbone interact. energy: -0.005 local terms energy: -139.724998 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -23.966 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -523.195830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.195830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.195830 (E_RNA) where: Base-Base interactions energy: -370.981 where: short stacking energy: -139.649 Base-Backbone interact. energy: -0.002 local terms energy: -154.731870 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -34.620 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -424.139419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.139419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.139419 (E_RNA) where: Base-Base interactions energy: -316.489 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.218 local terms energy: -107.432179 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -206.830456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.830456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.830456 (E_RNA) where: Base-Base interactions energy: -121.920 where: short stacking energy: -60.773 Base-Backbone interact. energy: -1.110 local terms energy: -83.800037 where: bonds (distance) C4'-P energy: -11.099 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -114.886798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.886798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.886798 (E_RNA) where: Base-Base interactions energy: -34.428 where: short stacking energy: -24.642 Base-Backbone interact. energy: 2.586 local terms energy: -83.059288 where: bonds (distance) C4'-P energy: -27.894 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: 10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -566.218860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.218860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.218860 (E_RNA) where: Base-Base interactions energy: -404.273 where: short stacking energy: -160.924 Base-Backbone interact. energy: -0.051 local terms energy: -161.894950 where: bonds (distance) C4'-P energy: -30.757 bonds (distance) P-C4' energy: -30.527 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -48.302 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: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -555.994924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.994924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.994924 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -158.993 Base-Backbone interact. energy: 1.564 local terms energy: -160.084451 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -47.921 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -550.230074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.230074 (E_RNA) where: Base-Base interactions energy: -392.543 where: short stacking energy: -159.442 Base-Backbone interact. energy: 0.077 local terms energy: -157.764909 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.716 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: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -547.684769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.684769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.684769 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.012 local terms energy: -164.363296 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -35.663 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -541.888348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.888348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.888348 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.004 local terms energy: -145.786835 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -498.191760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.191760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191760 (E_RNA) where: Base-Base interactions energy: -363.333 where: short stacking energy: -140.667 Base-Backbone interact. energy: -0.049 local terms energy: -134.810307 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -41.344 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: 436 Temperature: 1.200000 Total energy: -522.747838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.747838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.747838 (E_RNA) where: Base-Base interactions energy: -365.893 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.006 local terms energy: -156.849010 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -456.366538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.366538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.366538 (E_RNA) where: Base-Base interactions energy: -320.502 where: short stacking energy: -125.096 Base-Backbone interact. energy: 0.771 local terms energy: -136.635165 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -22.937 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -218.692082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.692082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.692082 (E_RNA) where: Base-Base interactions energy: -115.616 where: short stacking energy: -55.838 Base-Backbone interact. energy: 0.494 local terms energy: -103.569764 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -1.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -125.582268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.582268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.582268 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -30.628 Base-Backbone interact. energy: -0.439 local terms energy: -86.544687 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -24.541 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -578.016872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.016872 (E_RNA) where: Base-Base interactions energy: -410.008 where: short stacking energy: -164.934 Base-Backbone interact. energy: -0.023 local terms energy: -167.986070 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.637 flat angles P-C4'-P energy: -26.577 tors. eta vs tors. theta energy: -51.367 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: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -568.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.791927 (E_RNA) where: Base-Base interactions energy: -405.488 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.057 local terms energy: -163.246915 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -32.633 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -547.971957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.971957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.971957 (E_RNA) where: Base-Base interactions energy: -394.642 where: short stacking energy: -149.146 Base-Backbone interact. energy: -0.005 local terms energy: -153.663505 where: bonds (distance) C4'-P energy: -27.136 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -45.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -544.129513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.129513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.129513 (E_RNA) where: Base-Base interactions energy: -390.254 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.048 local terms energy: -153.827428 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -27.693 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -545.564366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.564366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.564366 (E_RNA) where: Base-Base interactions energy: -393.640 where: short stacking energy: -160.178 Base-Backbone interact. energy: -0.004 local terms energy: -151.920160 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -533.427527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.427527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.427527 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.008 local terms energy: -160.815352 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -46.907 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -525.850577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.850577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.850577 (E_RNA) where: Base-Base interactions energy: -381.581 where: short stacking energy: -149.266 Base-Backbone interact. energy: -0.001 local terms energy: -144.268360 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -435.533346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.533346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.533346 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -124.775 Base-Backbone interact. energy: 1.134 local terms energy: -119.305032 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -239.155496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.155496 (E_RNA) where: Base-Base interactions energy: -148.839 where: short stacking energy: -62.691 Base-Backbone interact. energy: -1.641 local terms energy: -88.676208 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -3.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -130.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.618623 (E_RNA) where: Base-Base interactions energy: -50.159 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.422 local terms energy: -81.466078 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -33.579 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -569.589255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.589255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589255 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.051 local terms energy: -165.735203 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.401 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -564.767219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.767219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.767219 (E_RNA) where: Base-Base interactions energy: -399.631 where: short stacking energy: -156.668 Base-Backbone interact. energy: -0.002 local terms energy: -165.189961 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -23.800 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: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -556.164961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.164961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.164961 (E_RNA) where: Base-Base interactions energy: -398.713 where: short stacking energy: -155.726 Base-Backbone interact. energy: -0.100 local terms energy: -157.406306 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -537.722546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.722546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.722546 (E_RNA) where: Base-Base interactions energy: -383.826 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.006 local terms energy: -153.891148 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -27.821 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -45.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -543.498850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.498850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.498850 (E_RNA) where: Base-Base interactions energy: -382.472 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.002 local terms energy: -161.025255 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -534.442545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.442545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.442545 (E_RNA) where: Base-Base interactions energy: -384.212 where: short stacking energy: -159.420 Base-Backbone interact. energy: -0.003 local terms energy: -150.336642 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -44.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -525.506477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.506477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.506477 (E_RNA) where: Base-Base interactions energy: -378.989 where: short stacking energy: -142.048 Base-Backbone interact. energy: -0.001 local terms energy: -146.516598 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -445.355007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.355007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.355007 (E_RNA) where: Base-Base interactions energy: -329.426 where: short stacking energy: -117.101 Base-Backbone interact. energy: -0.443 local terms energy: -115.486694 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.468 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -236.569827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.569827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.569827 (E_RNA) where: Base-Base interactions energy: -140.010 where: short stacking energy: -48.922 Base-Backbone interact. energy: -0.744 local terms energy: -95.816320 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -4.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -141.933360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.933360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.933360 (E_RNA) where: Base-Base interactions energy: -48.038 where: short stacking energy: -42.631 Base-Backbone interact. energy: -0.235 local terms energy: -94.094736 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -4.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -568.381326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.381326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.381326 (E_RNA) where: Base-Base interactions energy: -401.077 where: short stacking energy: -151.566 Base-Backbone interact. energy: -0.002 local terms energy: -167.302796 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -26.904 tors. eta vs tors. theta energy: -47.043 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: 2, replica: 9 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -560.571641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.571641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.571641 (E_RNA) where: Base-Base interactions energy: -396.744 where: short stacking energy: -155.056 Base-Backbone interact. energy: -0.016 local terms energy: -163.811700 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -48.484 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: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -551.267086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.267086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.267086 (E_RNA) where: Base-Base interactions energy: -386.990 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.276927 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -29.262 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -46.395 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: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -541.496574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.496574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.496574 (E_RNA) where: Base-Base interactions energy: -382.261 where: short stacking energy: -148.413 Base-Backbone interact. energy: -0.042 local terms energy: -159.193671 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -31.834 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -45.886 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: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -538.000320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.000320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.000320 (E_RNA) where: Base-Base interactions energy: -387.292 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.158 local terms energy: -150.550475 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -521.954682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.954682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.954682 (E_RNA) where: Base-Base interactions energy: -380.862 where: short stacking energy: -147.492 Base-Backbone interact. energy: -0.004 local terms energy: -141.088731 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -520.800829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.800829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.800829 (E_RNA) where: Base-Base interactions energy: -379.152 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.349 local terms energy: -144.233289 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -16.711 tors. eta vs tors. theta energy: -44.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -406.949327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.949327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.949327 (E_RNA) where: Base-Base interactions energy: -290.200 where: short stacking energy: -110.520 Base-Backbone interact. energy: 4.551 local terms energy: -121.299805 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -11.559 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: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -221.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.416141 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -53.249 Base-Backbone interact. energy: -2.313 local terms energy: -91.483219 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -124.121565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.121565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.121565 (E_RNA) where: Base-Base interactions energy: -30.775 where: short stacking energy: -19.395 Base-Backbone interact. energy: -0.742 local terms energy: -92.740334 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: 1.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -566.830660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.830660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830660 (E_RNA) where: Base-Base interactions energy: -411.388 where: short stacking energy: -164.774 Base-Backbone interact. energy: -0.005 local terms energy: -155.437649 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -33.316 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -46.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -563.463980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.463980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463980 (E_RNA) where: Base-Base interactions energy: -405.296 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.011 local terms energy: -158.157892 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -36.384 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -547.101457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.101457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.101457 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -157.639 Base-Backbone interact. energy: -0.052 local terms energy: -155.040083 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -48.529 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: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -555.093243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.093243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093243 (E_RNA) where: Base-Base interactions energy: -389.571 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.403 local terms energy: -165.118928 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -537.674204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674204 (E_RNA) where: Base-Base interactions energy: -387.011 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.002 local terms energy: -150.661332 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -545.201130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.201130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.201130 (E_RNA) where: Base-Base interactions energy: -388.854 where: short stacking energy: -156.485 Base-Backbone interact. energy: -0.085 local terms energy: -156.261457 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -50.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -513.419876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.419876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.419876 (E_RNA) where: Base-Base interactions energy: -375.966 where: short stacking energy: -146.350 Base-Backbone interact. energy: -0.035 local terms energy: -137.603467 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -44.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -428.217485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.217485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.217485 (E_RNA) where: Base-Base interactions energy: -315.362 where: short stacking energy: -113.801 Base-Backbone interact. energy: 0.175 local terms energy: -113.030869 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -28.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -240.967370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.967370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.967370 (E_RNA) where: Base-Base interactions energy: -138.530 where: short stacking energy: -60.047 Base-Backbone interact. energy: 0.300 local terms energy: -103.174046 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -135.854028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.854028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.854028 (E_RNA) where: Base-Base interactions energy: -57.970 where: short stacking energy: -42.553 Base-Backbone interact. energy: -0.941 local terms energy: -76.942778 where: bonds (distance) C4'-P energy: -25.795 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -563.452912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.452912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.452912 (E_RNA) where: Base-Base interactions energy: -398.679 where: short stacking energy: -159.550 Base-Backbone interact. energy: 0.076 local terms energy: -164.849982 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -31.506 flat angles C4'-P-C4' energy: -34.878 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -549.201778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201778 (E_RNA) where: Base-Base interactions energy: -388.319 where: short stacking energy: -152.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.881562 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -45.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -568.357555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.357555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.357555 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -156.607 Base-Backbone interact. energy: 2.172 local terms energy: -169.781455 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -545.906983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.906983 (E_RNA) where: Base-Base interactions energy: -388.643 where: short stacking energy: -152.096 Base-Backbone interact. energy: -0.047 local terms energy: -157.217546 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -29.092 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -541.035247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.035247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.035247 (E_RNA) where: Base-Base interactions energy: -385.712 where: short stacking energy: -154.431 Base-Backbone interact. energy: -0.052 local terms energy: -155.271653 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -524.690650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.690650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.690650 (E_RNA) where: Base-Base interactions energy: -378.303 where: short stacking energy: -141.835 Base-Backbone interact. energy: 0.122 local terms energy: -146.510314 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -49.552 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: 441 Temperature: 1.200000 Total energy: -517.260300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.260300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.260300 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -147.224 Base-Backbone interact. energy: -0.235 local terms energy: -139.103938 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.518 tors. eta vs tors. theta energy: -43.847 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: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -434.448693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.448693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.448693 (E_RNA) where: Base-Base interactions energy: -323.515 where: short stacking energy: -124.103 Base-Backbone interact. energy: 2.804 local terms energy: -115.022563 where: bonds (distance) C4'-P energy: -8.400 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -32.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -237.558549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.558549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.558549 (E_RNA) where: Base-Base interactions energy: -136.042 where: short stacking energy: -66.731 Base-Backbone interact. energy: 0.067 local terms energy: -101.583759 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -12.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -129.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.512638 (E_RNA) where: Base-Base interactions energy: -46.378 where: short stacking energy: -44.336 Base-Backbone interact. energy: -0.149 local terms energy: -82.985897 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -563.975689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.975689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.975689 (E_RNA) where: Base-Base interactions energy: -415.103 where: short stacking energy: -167.587 Base-Backbone interact. energy: -0.236 local terms energy: -148.636527 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -562.713037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.713037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.713037 (E_RNA) where: Base-Base interactions energy: -406.502 where: short stacking energy: -161.591 Base-Backbone interact. energy: -0.001 local terms energy: -156.209360 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.443 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -547.997869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.997869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.997869 (E_RNA) where: Base-Base interactions energy: -393.179 where: short stacking energy: -149.753 Base-Backbone interact. energy: -0.127 local terms energy: -154.691641 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -47.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -551.816451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.816451 (E_RNA) where: Base-Base interactions energy: -392.316 where: short stacking energy: -149.039 Base-Backbone interact. energy: -0.138 local terms energy: -159.454639 where: bonds (distance) C4'-P energy: -26.016 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -49.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -531.986357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.986357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.986357 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -142.639 Base-Backbone interact. energy: -0.621 local terms energy: -149.063644 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.515 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -536.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.153186 (E_RNA) where: Base-Base interactions energy: -383.554 where: short stacking energy: -156.296 Base-Backbone interact. energy: -0.050 local terms energy: -152.758583 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -49.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -505.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036137 (E_RNA) where: Base-Base interactions energy: -362.429 where: short stacking energy: -138.430 Base-Backbone interact. energy: -0.031 local terms energy: -143.013155 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -40.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -432.617731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.617731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.617731 (E_RNA) where: Base-Base interactions energy: -321.094 where: short stacking energy: -127.456 Base-Backbone interact. energy: 3.145 local terms energy: -114.669357 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -253.096876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.096876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.096876 (E_RNA) where: Base-Base interactions energy: -150.035 where: short stacking energy: -58.270 Base-Backbone interact. energy: -0.875 local terms energy: -102.186648 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -13.442 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: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -147.078065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.078065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.078065 (E_RNA) where: Base-Base interactions energy: -57.495 where: short stacking energy: -32.352 Base-Backbone interact. energy: -0.313 local terms energy: -89.270074 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: 2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -565.497872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.497872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.497872 (E_RNA) where: Base-Base interactions energy: -403.154 where: short stacking energy: -160.307 Base-Backbone interact. energy: -0.003 local terms energy: -162.341294 where: bonds (distance) C4'-P energy: -31.523 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -567.771682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.771682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771682 (E_RNA) where: Base-Base interactions energy: -405.647 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.002 local terms energy: -162.209371 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -47.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -545.719620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.719620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.719620 (E_RNA) where: Base-Base interactions energy: -380.809 where: short stacking energy: -146.195 Base-Backbone interact. energy: 1.339 local terms energy: -166.249589 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -48.691 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: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -551.708065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.708065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.708065 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.045 local terms energy: -163.451810 where: bonds (distance) C4'-P energy: -33.675 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -524.648229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.648229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.648229 (E_RNA) where: Base-Base interactions energy: -379.416 where: short stacking energy: -143.332 Base-Backbone interact. energy: -0.030 local terms energy: -145.202540 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -47.226 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: 2 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -527.042801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.042801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.042801 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.002 local terms energy: -146.785849 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -48.454 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: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -495.587388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.587388 (E_RNA) where: Base-Base interactions energy: -348.644 where: short stacking energy: -137.254 Base-Backbone interact. energy: -0.156 local terms energy: -146.787927 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -32.602 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -421.556219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.556219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.556219 (E_RNA) where: Base-Base interactions energy: -310.674 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.468 local terms energy: -110.414289 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -24.907 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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -265.188023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.188023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188023 (E_RNA) where: Base-Base interactions energy: -165.759 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.726 local terms energy: -98.703121 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -11.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -122.381396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.381396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.381396 (E_RNA) where: Base-Base interactions energy: -38.593 where: short stacking energy: -26.664 Base-Backbone interact. energy: -0.464 local terms energy: -83.915049 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: 4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -575.292754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.292754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.292754 (E_RNA) where: Base-Base interactions energy: -409.017 where: short stacking energy: -164.048 Base-Backbone interact. energy: -0.212 local terms energy: -166.063649 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -48.251 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: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -562.339267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.339267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339267 (E_RNA) where: Base-Base interactions energy: -406.319 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.002 local terms energy: -158.233776 where: bonds (distance) C4'-P energy: -31.191 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -49.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.215 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -552.938068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.938068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.938068 (E_RNA) where: Base-Base interactions energy: -396.453 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.387 local terms energy: -157.208126 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -545.290916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.290916 (E_RNA) where: Base-Base interactions energy: -387.898 where: short stacking energy: -153.586 Base-Backbone interact. energy: -0.010 local terms energy: -157.382007 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -49.602 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: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -531.809657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.809657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.809657 (E_RNA) where: Base-Base interactions energy: -382.428 where: short stacking energy: -145.768 Base-Backbone interact. energy: -0.009 local terms energy: -149.372542 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -518.716308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.716308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.716308 (E_RNA) where: Base-Base interactions energy: -366.593 where: short stacking energy: -139.201 Base-Backbone interact. energy: -0.930 local terms energy: -151.193648 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -21.045 tors. eta vs tors. theta energy: -44.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -488.402562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.402562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.402562 (E_RNA) where: Base-Base interactions energy: -348.072 where: short stacking energy: -132.821 Base-Backbone interact. energy: -0.108 local terms energy: -140.276451 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -437.675967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.675967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.675967 (E_RNA) where: Base-Base interactions energy: -316.235 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.019 local terms energy: -121.422154 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -33.417 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: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -252.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.280653 (E_RNA) where: Base-Base interactions energy: -165.908 where: short stacking energy: -56.807 Base-Backbone interact. energy: 0.016 local terms energy: -86.389217 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -5.917 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -129.087534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.087534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.087534 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.879 local terms energy: -76.284207 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -569.830905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.830905 (E_RNA) where: Base-Base interactions energy: -404.167 where: short stacking energy: -163.668 Base-Backbone interact. energy: -0.126 local terms energy: -165.537247 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -48.449 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: 445 Temperature: 0.950000 Total energy: -546.209944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.209944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.209944 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -153.210 Base-Backbone interact. energy: -0.089 local terms energy: -148.991583 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -554.123264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123264 (E_RNA) where: Base-Base interactions energy: -401.980 where: short stacking energy: -154.413 Base-Backbone interact. energy: -0.023 local terms energy: -152.126214 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -48.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -535.208214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.208214 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -149.655 Base-Backbone interact. energy: 0.578 local terms energy: -147.954770 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -45.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -536.888436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.888436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.888436 (E_RNA) where: Base-Base interactions energy: -391.450 where: short stacking energy: -153.443 Base-Backbone interact. energy: -0.631 local terms energy: -144.807296 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -498.442242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442242 (E_RNA) where: Base-Base interactions energy: -356.650 where: short stacking energy: -128.674 Base-Backbone interact. energy: -0.050 local terms energy: -141.741733 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -41.458 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: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -531.402651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.402651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.402651 (E_RNA) where: Base-Base interactions energy: -385.845 where: short stacking energy: -157.137 Base-Backbone interact. energy: -0.239 local terms energy: -145.318593 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -46.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -432.343415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.343415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.343415 (E_RNA) where: Base-Base interactions energy: -316.855 where: short stacking energy: -118.719 Base-Backbone interact. energy: -0.121 local terms energy: -115.367120 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -31.813 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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -242.115808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.115808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.115808 (E_RNA) where: Base-Base interactions energy: -143.570 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.415 local terms energy: -98.131481 where: bonds (distance) C4'-P energy: -29.307 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -4.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -131.784185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.784185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.784185 (E_RNA) where: Base-Base interactions energy: -48.936 where: short stacking energy: -29.893 Base-Backbone interact. energy: -1.453 local terms energy: -81.870805 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: 6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -557.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.677446 (E_RNA) where: Base-Base interactions energy: -395.605 where: short stacking energy: -154.789 Base-Backbone interact. energy: -0.002 local terms energy: -162.070633 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -567.522200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.522200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.522200 (E_RNA) where: Base-Base interactions energy: -411.598 where: short stacking energy: -166.043 Base-Backbone interact. energy: -0.001 local terms energy: -155.923036 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -24.997 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -549.961034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.961034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.961034 (E_RNA) where: Base-Base interactions energy: -389.647 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.181 local terms energy: -160.133181 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -45.116 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: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -547.317753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.317753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.317753 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -151.875 Base-Backbone interact. energy: -0.002 local terms energy: -164.037976 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -31.735 flat angles C4'-P-C4' energy: -33.030 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.407 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -535.176311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.176311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.176311 (E_RNA) where: Base-Base interactions energy: -379.672 where: short stacking energy: -148.112 Base-Backbone interact. energy: -0.016 local terms energy: -155.488263 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -531.044784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.044784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.044784 (E_RNA) where: Base-Base interactions energy: -379.236 where: short stacking energy: -146.598 Base-Backbone interact. energy: -0.002 local terms energy: -151.806868 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -31.460 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -536.309213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.309213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.309213 (E_RNA) where: Base-Base interactions energy: -386.245 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.640 local terms energy: -149.423548 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -431.035189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.035189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.035189 (E_RNA) where: Base-Base interactions energy: -296.214 where: short stacking energy: -110.583 Base-Backbone interact. energy: 0.450 local terms energy: -135.272135 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -235.702575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.702575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.702575 (E_RNA) where: Base-Base interactions energy: -157.881 where: short stacking energy: -72.053 Base-Backbone interact. energy: 3.015 local terms energy: -80.836395 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -2.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -128.755887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.755887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.755887 (E_RNA) where: Base-Base interactions energy: -41.502 where: short stacking energy: -38.760 Base-Backbone interact. energy: -0.141 local terms energy: -87.112999 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -11.996 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: 447 Temperature: 0.900000 Total energy: -555.111681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.111681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.111681 (E_RNA) where: Base-Base interactions energy: -392.886 where: short stacking energy: -155.015 Base-Backbone interact. energy: 0.419 local terms energy: -162.644605 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -47.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -564.556644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.556644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556644 (E_RNA) where: Base-Base interactions energy: -403.723 where: short stacking energy: -162.176 Base-Backbone interact. energy: -0.002 local terms energy: -160.934458 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -32.874 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -550.997604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997604 (E_RNA) where: Base-Base interactions energy: -396.021 where: short stacking energy: -151.512 Base-Backbone interact. energy: 0.762 local terms energy: -155.739326 where: bonds (distance) C4'-P energy: -26.217 bonds (distance) P-C4' energy: -22.994 flat angles C4'-P-C4' energy: -34.845 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -535.811539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.811539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.811539 (E_RNA) where: Base-Base interactions energy: -389.241 where: short stacking energy: -156.220 Base-Backbone interact. energy: -0.001 local terms energy: -147.802352 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -48.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -535.608921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.608921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.608921 (E_RNA) where: Base-Base interactions energy: -386.462 where: short stacking energy: -157.005 Base-Backbone interact. energy: -0.576 local terms energy: -148.570303 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -46.762 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: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -527.473991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.473991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.473991 (E_RNA) where: Base-Base interactions energy: -377.005 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.001 local terms energy: -150.467895 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -48.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -528.832394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832394 (E_RNA) where: Base-Base interactions energy: -386.293 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.004 local terms energy: -142.535472 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -45.952 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -428.903074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.903074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.903074 (E_RNA) where: Base-Base interactions energy: -306.355 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.748 local terms energy: -121.800562 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -29.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -268.016201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.016201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.016201 (E_RNA) where: Base-Base interactions energy: -173.260 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.528 local terms energy: -94.228132 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -129.170295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.170295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.170295 (E_RNA) where: Base-Base interactions energy: -47.049 where: short stacking energy: -37.050 Base-Backbone interact. energy: -0.385 local terms energy: -81.736915 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: 0.796 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -573.182421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.182421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.182421 (E_RNA) where: Base-Base interactions energy: -399.936 where: short stacking energy: -155.975 Base-Backbone interact. energy: -0.135 local terms energy: -173.244705 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -36.355 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -548.812670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.812670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.812670 (E_RNA) where: Base-Base interactions energy: -394.687 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.031 local terms energy: -154.095435 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -27.024 tors. eta vs tors. theta energy: -43.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -551.573234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573234 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.065 local terms energy: -156.812676 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -542.146936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.146936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.146936 (E_RNA) where: Base-Base interactions energy: -389.754 where: short stacking energy: -151.295 Base-Backbone interact. energy: -0.002 local terms energy: -153.569721 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -31.084 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -47.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -539.392687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.392687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.392687 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.023 local terms energy: -147.028620 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -47.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -530.050861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.050861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.050861 (E_RNA) where: Base-Base interactions energy: -379.063 where: short stacking energy: -149.620 Base-Backbone interact. energy: -0.009 local terms energy: -150.979338 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -48.333 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: 448 Temperature: 1.200000 Total energy: -516.895029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.895029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.895029 (E_RNA) where: Base-Base interactions energy: -373.019 where: short stacking energy: -139.929 Base-Backbone interact. energy: -0.369 local terms energy: -143.507436 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -446.058522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.058522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.058522 (E_RNA) where: Base-Base interactions energy: -311.206 where: short stacking energy: -126.875 Base-Backbone interact. energy: 0.096 local terms energy: -134.948782 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -263.958503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.958503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.958503 (E_RNA) where: Base-Base interactions energy: -163.614 where: short stacking energy: -69.841 Base-Backbone interact. energy: -0.439 local terms energy: -99.904890 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -12.901 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -129.563006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.563006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.563006 (E_RNA) where: Base-Base interactions energy: -38.278 where: short stacking energy: -15.251 Base-Backbone interact. energy: 3.011 local terms energy: -94.296113 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -573.448837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.448837 (E_RNA) where: Base-Base interactions energy: -409.393 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.007 local terms energy: -164.048571 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -50.869 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: 9 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -551.237066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.237066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.237066 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.181 local terms energy: -154.145530 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -45.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -554.134763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.134763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.134763 (E_RNA) where: Base-Base interactions energy: -395.585 where: short stacking energy: -157.041 Base-Backbone interact. energy: -0.036 local terms energy: -158.969648 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -51.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -547.155233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.155233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.155233 (E_RNA) where: Base-Base interactions energy: -387.035 where: short stacking energy: -155.640 Base-Backbone interact. energy: -0.619 local terms energy: -161.257912 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -529.719504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.719504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.719504 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -146.593 Base-Backbone interact. energy: -0.001 local terms energy: -138.381628 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -533.874127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.874127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.874127 (E_RNA) where: Base-Base interactions energy: -383.531 where: short stacking energy: -148.806 Base-Backbone interact. energy: 0.876 local terms energy: -151.219499 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -539.261929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261929 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -152.486 Base-Backbone interact. energy: -0.003 local terms energy: -150.107069 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -403.647551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.647551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.647551 (E_RNA) where: Base-Base interactions energy: -290.840 where: short stacking energy: -112.124 Base-Backbone interact. energy: -1.645 local terms energy: -111.163104 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -30.167 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -251.408583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.408583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.408583 (E_RNA) where: Base-Base interactions energy: -153.284 where: short stacking energy: -55.024 Base-Backbone interact. energy: -1.338 local terms energy: -96.786054 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -137.509700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.509700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.509700 (E_RNA) where: Base-Base interactions energy: -75.317 where: short stacking energy: -59.686 Base-Backbone interact. energy: -0.075 local terms energy: -62.117793 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.634 flat angles C4'-P-C4' energy: -11.064 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -0.251 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: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -562.720069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.720069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.720069 (E_RNA) where: Base-Base interactions energy: -401.052 where: short stacking energy: -153.695 Base-Backbone interact. energy: -0.166 local terms energy: -161.501766 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -564.465770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.465770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.465770 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.002 local terms energy: -167.717525 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -26.832 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: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -552.489238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.489238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.489238 (E_RNA) where: Base-Base interactions energy: -395.598 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.131 local terms energy: -157.956975 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -544.304364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.304364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.304364 (E_RNA) where: Base-Base interactions energy: -382.865 where: short stacking energy: -151.779 Base-Backbone interact. energy: -0.001 local terms energy: -161.751075 where: bonds (distance) C4'-P energy: -34.079 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -547.403787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403787 (E_RNA) where: Base-Base interactions energy: -395.210 where: short stacking energy: -154.003 Base-Backbone interact. energy: -0.037 local terms energy: -152.156841 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -29.300 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -50.416 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -526.468244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.468244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.468244 (E_RNA) where: Base-Base interactions energy: -380.457 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.160 local terms energy: -145.851422 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -520.218057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.218057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.218057 (E_RNA) where: Base-Base interactions energy: -373.155 where: short stacking energy: -151.029 Base-Backbone interact. energy: -0.004 local terms energy: -147.059784 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -22.011 tors. eta vs tors. theta energy: -43.743 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: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -432.798847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.798847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.798847 (E_RNA) where: Base-Base interactions energy: -313.197 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.661 local terms energy: -118.940911 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -29.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -231.732753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.732753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.732753 (E_RNA) where: Base-Base interactions energy: -135.860 where: short stacking energy: -56.270 Base-Backbone interact. energy: -1.044 local terms energy: -94.828483 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -10.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -132.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.178283 (E_RNA) where: Base-Base interactions energy: -65.070 where: short stacking energy: -58.410 Base-Backbone interact. energy: 3.283 local terms energy: -70.391158 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: 0.632 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: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -573.157384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.157384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.157384 (E_RNA) where: Base-Base interactions energy: -406.159 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.000 local terms energy: -167.541753 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -562.221270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.221270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.221270 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.001 local terms energy: -158.946893 where: bonds (distance) C4'-P energy: -23.185 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -26.345 tors. eta vs tors. theta energy: -52.012 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -544.078813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.078813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.078813 (E_RNA) where: Base-Base interactions energy: -393.481 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.057 local terms energy: -150.625290 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -545.745546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.745546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.745546 (E_RNA) where: Base-Base interactions energy: -391.946 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.045 local terms energy: -153.755017 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -28.098 flat angles C4'-P-C4' energy: -34.115 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -46.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -527.699565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.699565 (E_RNA) where: Base-Base interactions energy: -378.992 where: short stacking energy: -151.609 Base-Backbone interact. energy: -0.003 local terms energy: -148.704651 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -526.334987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.334987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.334987 (E_RNA) where: Base-Base interactions energy: -378.957 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.003 local terms energy: -148.430288 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -44.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -505.761885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.761885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.761885 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -133.467 Base-Backbone interact. energy: -0.443 local terms energy: -128.641381 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -41.463 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: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -421.073952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073952 (E_RNA) where: Base-Base interactions energy: -287.357 where: short stacking energy: -106.307 Base-Backbone interact. energy: -0.329 local terms energy: -133.388646 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -249.384362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.384362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.384362 (E_RNA) where: Base-Base interactions energy: -153.860 where: short stacking energy: -70.364 Base-Backbone interact. energy: -0.469 local terms energy: -95.054808 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -17.629 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -112.950928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.950928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.950928 (E_RNA) where: Base-Base interactions energy: -34.976 where: short stacking energy: -24.386 Base-Backbone interact. energy: 0.011 local terms energy: -77.985413 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -15.173 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: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -571.112964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.112964 (E_RNA) where: Base-Base interactions energy: -409.993 where: short stacking energy: -167.505 Base-Backbone interact. energy: -0.512 local terms energy: -160.608357 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -47.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -573.043615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.043615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.043615 (E_RNA) where: Base-Base interactions energy: -404.499 where: short stacking energy: -162.335 Base-Backbone interact. energy: -0.016 local terms energy: -169.265495 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -549.268816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.268816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.268816 (E_RNA) where: Base-Base interactions energy: -384.813 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.463 local terms energy: -163.993112 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -45.680 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: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -539.225377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225377 (E_RNA) where: Base-Base interactions energy: -386.670 where: short stacking energy: -154.411 Base-Backbone interact. energy: -0.625 local terms energy: -152.150565 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -28.145 tors. eta vs tors. theta energy: -46.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -528.903006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.903006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.903006 (E_RNA) where: Base-Base interactions energy: -384.479 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.035 local terms energy: -144.389059 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -28.771 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -44.450 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: 452 Temperature: 1.150000 Total energy: -531.627212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.627212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.627212 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -148.271 Base-Backbone interact. energy: -0.099 local terms energy: -150.664692 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -514.309675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.309675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.309675 (E_RNA) where: Base-Base interactions energy: -373.998 where: short stacking energy: -145.511 Base-Backbone interact. energy: -0.059 local terms energy: -140.253186 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -45.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -426.554645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.554645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.554645 (E_RNA) where: Base-Base interactions energy: -306.056 where: short stacking energy: -112.731 Base-Backbone interact. energy: 1.443 local terms energy: -121.941427 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -28.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -242.036539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.036539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.036539 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.446 local terms energy: -97.081140 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -8.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -144.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.727185 (E_RNA) where: Base-Base interactions energy: -68.059 where: short stacking energy: -54.753 Base-Backbone interact. energy: -0.179 local terms energy: -76.488452 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -6.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -566.345338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345338 (E_RNA) where: Base-Base interactions energy: -404.672 where: short stacking energy: -163.830 Base-Backbone interact. energy: -0.001 local terms energy: -162.140470 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -554.212700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.212700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212700 (E_RNA) where: Base-Base interactions energy: -403.396 where: short stacking energy: -159.652 Base-Backbone interact. energy: -0.165 local terms energy: -150.651470 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -47.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -545.820775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.820775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.820775 (E_RNA) where: Base-Base interactions energy: -387.192 where: short stacking energy: -154.834 Base-Backbone interact. energy: -0.003 local terms energy: -159.277659 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -47.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -545.941139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.941139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.941139 (E_RNA) where: Base-Base interactions energy: -397.200 where: short stacking energy: -155.277 Base-Backbone interact. energy: -0.579 local terms energy: -148.162264 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -47.067 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: 2 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -537.113363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.113363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.113363 (E_RNA) where: Base-Base interactions energy: -387.854 where: short stacking energy: -152.630 Base-Backbone interact. energy: -0.004 local terms energy: -149.256303 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -524.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.182714 (E_RNA) where: Base-Base interactions energy: -379.225 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.416 local terms energy: -144.541027 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -27.684 tors. eta vs tors. theta energy: -43.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -505.579164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.579164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.579164 (E_RNA) where: Base-Base interactions energy: -372.568 where: short stacking energy: -142.986 Base-Backbone interact. energy: -0.620 local terms energy: -132.391314 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -42.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -398.209413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.209413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.209413 (E_RNA) where: Base-Base interactions energy: -272.083 where: short stacking energy: -101.289 Base-Backbone interact. energy: -0.402 local terms energy: -125.724648 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -28.768 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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -238.987079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.987079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.987079 (E_RNA) where: Base-Base interactions energy: -143.503 where: short stacking energy: -70.130 Base-Backbone interact. energy: 0.156 local terms energy: -95.640993 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -127.742963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.742963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.742963 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -28.541 Base-Backbone interact. energy: -0.723 local terms energy: -90.907016 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: 0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -568.820907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.820907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.820907 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -158.585 Base-Backbone interact. energy: -0.001 local terms energy: -166.604301 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -52.197 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -558.885561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.885561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.885561 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.002 local terms energy: -157.549788 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.027 flat angles P-C4'-P energy: -27.968 tors. eta vs tors. theta energy: -45.981 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: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -543.700875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.700875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.700875 (E_RNA) where: Base-Base interactions energy: -387.727 where: short stacking energy: -147.520 Base-Backbone interact. energy: -0.008 local terms energy: -156.877565 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -45.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -553.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900915 (E_RNA) where: Base-Base interactions energy: -391.242 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.001 local terms energy: -162.657694 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -28.237 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: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -539.797506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797506 (E_RNA) where: Base-Base interactions energy: -380.247 where: short stacking energy: -149.207 Base-Backbone interact. energy: -0.156 local terms energy: -159.394179 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -31.378 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -48.123 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: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -541.947968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.947968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.947968 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -153.216 Base-Backbone interact. energy: -0.000 local terms energy: -153.656907 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -49.111 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -516.458667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.458667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.458667 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.002 local terms energy: -141.298753 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -419.001060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.001060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.001060 (E_RNA) where: Base-Base interactions energy: -300.475 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.348 local terms energy: -118.178572 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -32.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -257.278945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278945 (E_RNA) where: Base-Base interactions energy: -158.590 where: short stacking energy: -62.282 Base-Backbone interact. energy: -1.786 local terms energy: -96.903691 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -12.202 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -123.383318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.383318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.383318 (E_RNA) where: Base-Base interactions energy: -45.382 where: short stacking energy: -36.945 Base-Backbone interact. energy: -0.162 local terms energy: -77.840003 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 4.121 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: 1, replica: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -564.512894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.512894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.512894 (E_RNA) where: Base-Base interactions energy: -409.583 where: short stacking energy: -171.456 Base-Backbone interact. energy: -0.004 local terms energy: -154.925738 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -555.915474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.915474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.915474 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -144.498 Base-Backbone interact. energy: -0.001 local terms energy: -168.050863 where: bonds (distance) C4'-P energy: -31.894 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -48.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -555.979988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.979988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.979988 (E_RNA) where: Base-Base interactions energy: -396.066 where: short stacking energy: -154.495 Base-Backbone interact. energy: -0.172 local terms energy: -159.742033 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -48.430 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: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -553.234217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.234217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.234217 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.629 local terms energy: -155.868369 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -549.570936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.570936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.570936 (E_RNA) where: Base-Base interactions energy: -397.114 where: short stacking energy: -160.241 Base-Backbone interact. energy: -0.160 local terms energy: -152.297222 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -529.328244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.328244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.328244 (E_RNA) where: Base-Base interactions energy: -379.292 where: short stacking energy: -148.802 Base-Backbone interact. energy: -0.007 local terms energy: -150.028983 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -48.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -522.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625413 (E_RNA) where: Base-Base interactions energy: -368.078 where: short stacking energy: -144.132 Base-Backbone interact. energy: -0.075 local terms energy: -154.471789 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -42.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -407.664681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.664681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.664681 (E_RNA) where: Base-Base interactions energy: -294.189 where: short stacking energy: -112.119 Base-Backbone interact. energy: 1.561 local terms energy: -115.036740 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -260.596411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.596411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.596411 (E_RNA) where: Base-Base interactions energy: -164.403 where: short stacking energy: -78.637 Base-Backbone interact. energy: -1.154 local terms energy: -95.038895 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -15.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -122.465880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.465880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.465880 (E_RNA) where: Base-Base interactions energy: -42.262 where: short stacking energy: -30.474 Base-Backbone interact. energy: -0.745 local terms energy: -79.458956 where: bonds (distance) C4'-P energy: -26.882 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: 4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -568.011436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.011436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.011436 (E_RNA) where: Base-Base interactions energy: -403.035 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.045 local terms energy: -165.735288 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -559.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.502363 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -155.509 Base-Backbone interact. energy: -0.275 local terms energy: -160.541186 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -50.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -559.501759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.501759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.501759 (E_RNA) where: Base-Base interactions energy: -407.276 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.000 local terms energy: -152.224850 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -51.099 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: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -552.728147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.728147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.728147 (E_RNA) where: Base-Base interactions energy: -393.493 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.511 local terms energy: -158.723990 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -536.725660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.725660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.725660 (E_RNA) where: Base-Base interactions energy: -384.478 where: short stacking energy: -147.773 Base-Backbone interact. energy: -0.000 local terms energy: -152.247041 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -27.249 tors. eta vs tors. theta energy: -46.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -540.927060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.927060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.927060 (E_RNA) where: Base-Base interactions energy: -386.899 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.001 local terms energy: -154.026310 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -47.072 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: 7, replica: 1 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -502.397852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.397852 (E_RNA) where: Base-Base interactions energy: -371.724 where: short stacking energy: -142.203 Base-Backbone interact. energy: -0.005 local terms energy: -131.219117 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -43.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -422.635119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.635119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635119 (E_RNA) where: Base-Base interactions energy: -301.038 where: short stacking energy: -112.043 Base-Backbone interact. energy: 1.516 local terms energy: -123.113668 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -23.758 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: 9, replica: 4 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -293.425570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.425570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.425570 (E_RNA) where: Base-Base interactions energy: -190.787 where: short stacking energy: -64.364 Base-Backbone interact. energy: 2.540 local terms energy: -105.177950 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -13.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -119.509811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.509811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.509811 (E_RNA) where: Base-Base interactions energy: -39.450 where: short stacking energy: -25.719 Base-Backbone interact. energy: -0.617 local terms energy: -80.859634 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -15.337 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: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -571.522382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.522382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.522382 (E_RNA) where: Base-Base interactions energy: -401.742 where: short stacking energy: -155.269 Base-Backbone interact. energy: -0.001 local terms energy: -169.778928 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -52.814 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: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -566.486872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.486872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.486872 (E_RNA) where: Base-Base interactions energy: -406.546 where: short stacking energy: -161.077 Base-Backbone interact. energy: -0.130 local terms energy: -159.810614 where: bonds (distance) C4'-P energy: -30.479 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -35.565 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -551.573356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.573356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.573356 (E_RNA) where: Base-Base interactions energy: -396.380 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.071 local terms energy: -155.125006 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -29.949 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -554.542122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.542122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.542122 (E_RNA) where: Base-Base interactions energy: -400.279 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.000 local terms energy: -154.262641 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.264 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -48.442 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: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -555.369431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.369431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.369431 (E_RNA) where: Base-Base interactions energy: -395.294 where: short stacking energy: -152.097 Base-Backbone interact. energy: -0.041 local terms energy: -160.034488 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -524.483363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.483363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483363 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -146.131 Base-Backbone interact. energy: -0.406 local terms energy: -150.659614 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -48.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -520.832481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.832481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.832481 (E_RNA) where: Base-Base interactions energy: -371.678 where: short stacking energy: -148.144 Base-Backbone interact. energy: -0.132 local terms energy: -149.022181 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -45.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -414.992702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.992702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.992702 (E_RNA) where: Base-Base interactions energy: -298.567 where: short stacking energy: -120.770 Base-Backbone interact. energy: -0.648 local terms energy: -115.777618 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -31.342 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -28.427 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: 4 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -291.199762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.199762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.199762 (E_RNA) where: Base-Base interactions energy: -199.391 where: short stacking energy: -69.205 Base-Backbone interact. energy: -1.130 local terms energy: -90.678452 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -14.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -123.251701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.251701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.251701 (E_RNA) where: Base-Base interactions energy: -36.704 where: short stacking energy: -31.350 Base-Backbone interact. energy: 0.373 local terms energy: -86.920199 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: 5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -575.406462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.406462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.406462 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.002 local terms energy: -173.840175 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -33.574 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.472 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -558.905913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.905913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.905913 (E_RNA) where: Base-Base interactions energy: -402.480 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.001 local terms energy: -156.425323 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -48.362 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: 5 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -537.072736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.072736 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -155.705 Base-Backbone interact. energy: -0.332 local terms energy: -146.765080 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -45.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -555.482072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.482072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.482072 (E_RNA) where: Base-Base interactions energy: -400.792 where: short stacking energy: -163.220 Base-Backbone interact. energy: -0.001 local terms energy: -155.280086 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -536.947158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.947158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.947158 (E_RNA) where: Base-Base interactions energy: -386.583 where: short stacking energy: -152.229 Base-Backbone interact. energy: -0.594 local terms energy: -149.770112 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -526.664447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.664447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.664447 (E_RNA) where: Base-Base interactions energy: -382.632 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.014 local terms energy: -146.578287 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -31.450 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.560 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -516.140117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.140117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.140117 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -146.706 Base-Backbone interact. energy: -0.284 local terms energy: -142.688932 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -45.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -430.203742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.203742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.203742 (E_RNA) where: Base-Base interactions energy: -322.745 where: short stacking energy: -122.388 Base-Backbone interact. energy: -0.497 local terms energy: -106.960878 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -28.966 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: 4 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -324.391242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.391242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.391242 (E_RNA) where: Base-Base interactions energy: -216.613 where: short stacking energy: -97.385 Base-Backbone interact. energy: -0.144 local terms energy: -107.634175 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -129.398886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.398886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.398886 (E_RNA) where: Base-Base interactions energy: -47.371 where: short stacking energy: -28.050 Base-Backbone interact. energy: 0.764 local terms energy: -83.636572 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -32.887 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: 2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -573.122588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.122588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.122588 (E_RNA) where: Base-Base interactions energy: -406.050 where: short stacking energy: -162.308 Base-Backbone interact. energy: -0.241 local terms energy: -166.942562 where: bonds (distance) C4'-P energy: -27.826 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -561.510245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.510245 (E_RNA) where: Base-Base interactions energy: -396.694 where: short stacking energy: -161.210 Base-Backbone interact. energy: -0.045 local terms energy: -164.771752 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -547.630849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.630849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.630849 (E_RNA) where: Base-Base interactions energy: -397.110 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.003 local terms energy: -151.020725 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -551.113055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.113055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.113055 (E_RNA) where: Base-Base interactions energy: -385.631 where: short stacking energy: -145.758 Base-Backbone interact. energy: -0.001 local terms energy: -166.058550 where: bonds (distance) C4'-P energy: -33.947 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -24.000 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: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -530.163412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.163412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.163412 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -153.400 Base-Backbone interact. energy: -0.002 local terms energy: -143.046264 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -48.442 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: 6, replica: 1 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -524.136833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.136833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.136833 (E_RNA) where: Base-Base interactions energy: -384.180 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.050 local terms energy: -139.907652 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -512.186739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.186739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.186739 (E_RNA) where: Base-Base interactions energy: -376.700 where: short stacking energy: -147.350 Base-Backbone interact. energy: -0.001 local terms energy: -135.485582 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -43.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -420.139338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.139338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.139338 (E_RNA) where: Base-Base interactions energy: -295.629 where: short stacking energy: -122.330 Base-Backbone interact. energy: 2.823 local terms energy: -127.333257 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -310.104968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.104968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.104968 (E_RNA) where: Base-Base interactions energy: -206.486 where: short stacking energy: -84.750 Base-Backbone interact. energy: -0.614 local terms energy: -103.005672 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -134.925420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.925420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.925420 (E_RNA) where: Base-Base interactions energy: -53.414 where: short stacking energy: -33.341 Base-Backbone interact. energy: 2.344 local terms energy: -83.855027 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: 3.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -571.466728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.466728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.466728 (E_RNA) where: Base-Base interactions energy: -401.576 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.031 local terms energy: -169.859651 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -34.142 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -562.368535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.368535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.368535 (E_RNA) where: Base-Base interactions energy: -407.070 where: short stacking energy: -166.923 Base-Backbone interact. energy: -0.002 local terms energy: -155.297186 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -51.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -528.787976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.787976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787976 (E_RNA) where: Base-Base interactions energy: -384.229 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.001 local terms energy: -144.557763 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -43.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -547.852300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.852300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852300 (E_RNA) where: Base-Base interactions energy: -391.387 where: short stacking energy: -146.280 Base-Backbone interact. energy: -0.019 local terms energy: -156.780676 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -32.685 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -538.254923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.254923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.254923 (E_RNA) where: Base-Base interactions energy: -397.093 where: short stacking energy: -152.717 Base-Backbone interact. energy: -0.075 local terms energy: -141.086882 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -46.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -530.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.260952 (E_RNA) where: Base-Base interactions energy: -381.231 where: short stacking energy: -158.062 Base-Backbone interact. energy: -0.006 local terms energy: -149.023289 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -47.349 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: 3 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -444.454763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.454763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.454763 (E_RNA) where: Base-Base interactions energy: -317.226 where: short stacking energy: -120.247 Base-Backbone interact. energy: 5.789 local terms energy: -133.018447 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -500.965447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.965447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.965447 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.052 local terms energy: -139.789358 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -327.134369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.134369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.134369 (E_RNA) where: Base-Base interactions energy: -222.423 where: short stacking energy: -87.215 Base-Backbone interact. energy: -0.695 local terms energy: -104.016225 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -151.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.357405 (E_RNA) where: Base-Base interactions energy: -73.970 where: short stacking energy: -33.875 Base-Backbone interact. energy: 0.601 local terms energy: -79.551084 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: 2.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -566.586449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586449 (E_RNA) where: Base-Base interactions energy: -401.395 where: short stacking energy: -154.623 Base-Backbone interact. energy: -0.214 local terms energy: -164.977248 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -48.877 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: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -565.380823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.380823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.380823 (E_RNA) where: Base-Base interactions energy: -403.508 where: short stacking energy: -161.112 Base-Backbone interact. energy: -0.124 local terms energy: -161.748572 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -31.142 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -541.731914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.731914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731914 (E_RNA) where: Base-Base interactions energy: -388.523 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.019 local terms energy: -153.190646 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -23.902 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -546.782209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.782209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.782209 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.011 local terms energy: -144.699644 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -44.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -530.043019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.043019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.043019 (E_RNA) where: Base-Base interactions energy: -379.692 where: short stacking energy: -145.751 Base-Backbone interact. energy: -0.050 local terms energy: -150.300515 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -46.842 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -528.689257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.689257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.689257 (E_RNA) where: Base-Base interactions energy: -375.922 where: short stacking energy: -151.352 Base-Backbone interact. energy: -0.001 local terms energy: -153.016139 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -47.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -429.765802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.765802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.765802 (E_RNA) where: Base-Base interactions energy: -304.073 where: short stacking energy: -123.428 Base-Backbone interact. energy: -0.613 local terms energy: -125.079928 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -27.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -487.241657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.241657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.241657 (E_RNA) where: Base-Base interactions energy: -358.671 where: short stacking energy: -140.220 Base-Backbone interact. energy: -0.009 local terms energy: -128.561102 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -43.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -326.952832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.952832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.952832 (E_RNA) where: Base-Base interactions energy: -223.832 where: short stacking energy: -93.029 Base-Backbone interact. energy: 0.064 local terms energy: -103.185198 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -135.024236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.024236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.024236 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -46.268 Base-Backbone interact. energy: 2.596 local terms energy: -76.499378 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -581.109686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.109686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.109686 (E_RNA) where: Base-Base interactions energy: -410.211 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.001 local terms energy: -170.896881 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.787 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -554.705551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.705551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.705551 (E_RNA) where: Base-Base interactions energy: -399.055 where: short stacking energy: -152.681 Base-Backbone interact. energy: -0.002 local terms energy: -155.649223 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -46.326 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -539.987725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.987725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.987725 (E_RNA) where: Base-Base interactions energy: -393.983 where: short stacking energy: -151.280 Base-Backbone interact. energy: -0.002 local terms energy: -146.002841 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -46.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -532.107954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.107954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.107954 (E_RNA) where: Base-Base interactions energy: -386.449 where: short stacking energy: -161.714 Base-Backbone interact. energy: -0.005 local terms energy: -146.346736 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.941 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -542.224814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.224814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.224814 (E_RNA) where: Base-Base interactions energy: -388.454 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.059 local terms energy: -153.712342 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -45.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -526.086530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.086530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.086530 (E_RNA) where: Base-Base interactions energy: -378.272 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.147 local terms energy: -147.668002 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -18.863 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: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -512.107859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.107859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.107859 (E_RNA) where: Base-Base interactions energy: -373.524 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.086 local terms energy: -138.520347 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -42.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -410.612824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.612824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.612824 (E_RNA) where: Base-Base interactions energy: -294.618 where: short stacking energy: -108.148 Base-Backbone interact. energy: 1.559 local terms energy: -117.553468 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -25.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -343.087823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.087823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.087823 (E_RNA) where: Base-Base interactions energy: -245.503 where: short stacking energy: -103.288 Base-Backbone interact. energy: -0.465 local terms energy: -97.120505 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -134.175912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.175912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.175912 (E_RNA) where: Base-Base interactions energy: -53.637 where: short stacking energy: -39.284 Base-Backbone interact. energy: 0.613 local terms energy: -81.152549 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -0.691 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: 463 Temperature: 0.900000 Total energy: -575.555842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.555842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.555842 (E_RNA) where: Base-Base interactions energy: -401.660 where: short stacking energy: -167.953 Base-Backbone interact. energy: -0.001 local terms energy: -173.894659 where: bonds (distance) C4'-P energy: -30.094 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -554.361647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.361647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.361647 (E_RNA) where: Base-Base interactions energy: -393.611 where: short stacking energy: -162.238 Base-Backbone interact. energy: -0.002 local terms energy: -160.748632 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -549.777559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.777559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.777559 (E_RNA) where: Base-Base interactions energy: -393.255 where: short stacking energy: -154.301 Base-Backbone interact. energy: 0.064 local terms energy: -156.587147 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -47.303 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: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -534.619331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.619331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.619331 (E_RNA) where: Base-Base interactions energy: -379.552 where: short stacking energy: -148.285 Base-Backbone interact. energy: 0.393 local terms energy: -155.460067 where: bonds (distance) C4'-P energy: -30.870 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -22.083 tors. eta vs tors. theta energy: -45.938 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: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -519.962219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.962219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.962219 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.012 local terms energy: -144.502207 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -46.740 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: 463 Temperature: 1.150000 Total energy: -523.843934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.843934 (E_RNA) where: Base-Base interactions energy: -372.029 where: short stacking energy: -139.037 Base-Backbone interact. energy: -0.002 local terms energy: -151.812754 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -47.750 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: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -520.061886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.061886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.061886 (E_RNA) where: Base-Base interactions energy: -381.486 where: short stacking energy: -146.667 Base-Backbone interact. energy: -0.003 local terms energy: -139.862941 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -410.591584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.591584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.591584 (E_RNA) where: Base-Base interactions energy: -296.591 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.991 local terms energy: -113.928840 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -332.496898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.496898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.496898 (E_RNA) where: Base-Base interactions energy: -225.289 where: short stacking energy: -83.073 Base-Backbone interact. energy: -0.266 local terms energy: -107.970171 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -18.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -170.735746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.735746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.735746 (E_RNA) where: Base-Base interactions energy: -81.856 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.386 local terms energy: -88.494328 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: -0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -563.248410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.248410 (E_RNA) where: Base-Base interactions energy: -408.945 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.006 local terms energy: -154.296801 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -546.848867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848867 (E_RNA) where: Base-Base interactions energy: -392.049 where: short stacking energy: -152.313 Base-Backbone interact. energy: -0.000 local terms energy: -154.876153 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -47.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -550.472408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.472408 (E_RNA) where: Base-Base interactions energy: -382.533 where: short stacking energy: -146.937 Base-Backbone interact. energy: -0.000 local terms energy: -167.938877 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -35.453 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -547.530018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530018 (E_RNA) where: Base-Base interactions energy: -387.561 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.000 local terms energy: -159.968506 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -23.996 tors. eta vs tors. theta energy: -45.926 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: 5, replica: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -536.531599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.531599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.531599 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -150.669 Base-Backbone interact. energy: -0.002 local terms energy: -149.873804 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -43.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -501.830212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.830212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.830212 (E_RNA) where: Base-Base interactions energy: -356.195 where: short stacking energy: -134.089 Base-Backbone interact. energy: -0.076 local terms energy: -145.559031 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -28.916 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -505.066070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.066070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.066070 (E_RNA) where: Base-Base interactions energy: -374.575 where: short stacking energy: -145.320 Base-Backbone interact. energy: -0.132 local terms energy: -130.359756 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -33.281 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -41.372 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: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -399.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.575353 (E_RNA) where: Base-Base interactions energy: -277.427 where: short stacking energy: -93.139 Base-Backbone interact. energy: -0.715 local terms energy: -121.433307 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -21.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -320.443693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.443693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.443693 (E_RNA) where: Base-Base interactions energy: -205.392 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.362 local terms energy: -114.689751 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -16.216 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: 464 Temperature: 1.350000 Total energy: -177.948661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.948661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.948661 (E_RNA) where: Base-Base interactions energy: -81.882 where: short stacking energy: -38.512 Base-Backbone interact. energy: -0.502 local terms energy: -95.565479 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -569.444320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.444320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.444320 (E_RNA) where: Base-Base interactions energy: -409.709 where: short stacking energy: -159.500 Base-Backbone interact. energy: -0.116 local terms energy: -159.618656 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -561.793733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.793733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793733 (E_RNA) where: Base-Base interactions energy: -401.523 where: short stacking energy: -154.328 Base-Backbone interact. energy: -0.212 local terms energy: -160.058967 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -46.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -549.003342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.003342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.003342 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -152.892 Base-Backbone interact. energy: -0.004 local terms energy: -163.787541 where: bonds (distance) C4'-P energy: -32.255 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -47.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -554.827750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.827750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.827750 (E_RNA) where: Base-Base interactions energy: -400.697 where: short stacking energy: -157.697 Base-Backbone interact. energy: -0.001 local terms energy: -154.129619 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -48.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -538.448437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.448437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448437 (E_RNA) where: Base-Base interactions energy: -382.929 where: short stacking energy: -151.985 Base-Backbone interact. energy: -0.050 local terms energy: -155.469632 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -493.435368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.435368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.435368 (E_RNA) where: Base-Base interactions energy: -370.157 where: short stacking energy: -138.153 Base-Backbone interact. energy: -0.375 local terms energy: -122.903358 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -493.338992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.338992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.338992 (E_RNA) where: Base-Base interactions energy: -363.215 where: short stacking energy: -137.648 Base-Backbone interact. energy: -0.248 local terms energy: -129.875992 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -37.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -415.780342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.780342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.780342 (E_RNA) where: Base-Base interactions energy: -291.732 where: short stacking energy: -111.551 Base-Backbone interact. energy: 1.207 local terms energy: -125.255472 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -29.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -288.998015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998015 (E_RNA) where: Base-Base interactions energy: -186.964 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.610 local terms energy: -101.424531 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -13.825 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: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -134.437260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.437260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.437260 (E_RNA) where: Base-Base interactions energy: -47.510 where: short stacking energy: -39.997 Base-Backbone interact. energy: 2.610 local terms energy: -89.537268 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -2.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -566.223839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.223839 (E_RNA) where: Base-Base interactions energy: -400.363 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.001 local terms energy: -165.860339 where: bonds (distance) C4'-P energy: -30.867 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -46.262 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: 466 Temperature: 0.950000 Total energy: -569.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.405924 (E_RNA) where: Base-Base interactions energy: -402.557 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.594 local terms energy: -166.254752 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -52.047 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: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -557.857210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.857210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.857210 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -156.178 Base-Backbone interact. energy: -0.203 local terms energy: -158.968144 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -50.949 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: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -540.625343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.625343 (E_RNA) where: Base-Base interactions energy: -389.128 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.014 local terms energy: -151.483517 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -44.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -528.272553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.272553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.272553 (E_RNA) where: Base-Base interactions energy: -377.767 where: short stacking energy: -141.759 Base-Backbone interact. energy: -0.583 local terms energy: -149.922687 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -485.698443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.698443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698443 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -136.904 Base-Backbone interact. energy: -0.195 local terms energy: -136.303783 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -38.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -502.264677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.264677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.264677 (E_RNA) where: Base-Base interactions energy: -358.884 where: short stacking energy: -137.786 Base-Backbone interact. energy: -0.122 local terms energy: -143.258396 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -43.944 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: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -426.732901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.732901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.732901 (E_RNA) where: Base-Base interactions energy: -304.153 where: short stacking energy: -109.769 Base-Backbone interact. energy: 2.654 local terms energy: -125.233360 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -24.920 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -262.868967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.868967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.868967 (E_RNA) where: Base-Base interactions energy: -162.754 where: short stacking energy: -67.441 Base-Backbone interact. energy: 0.024 local terms energy: -100.138614 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -166.259094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.259094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.259094 (E_RNA) where: Base-Base interactions energy: -73.419 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.840 local terms energy: -92.000209 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -11.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -565.975089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.975089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.975089 (E_RNA) where: Base-Base interactions energy: -399.742 where: short stacking energy: -159.819 Base-Backbone interact. energy: -0.000 local terms energy: -166.232524 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -553.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.162985 (E_RNA) where: Base-Base interactions energy: -390.497 where: short stacking energy: -153.349 Base-Backbone interact. energy: 0.453 local terms energy: -163.792022 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -32.790 flat angles C4'-P-C4' energy: -32.081 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -46.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -554.906459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.906459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.906459 (E_RNA) where: Base-Base interactions energy: -398.107 where: short stacking energy: -156.426 Base-Backbone interact. energy: -0.042 local terms energy: -156.756750 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -49.827 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: 8 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -530.459375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.459375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.459375 (E_RNA) where: Base-Base interactions energy: -387.598 where: short stacking energy: -154.645 Base-Backbone interact. energy: -0.078 local terms energy: -142.783826 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -44.673 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: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -539.694306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.694306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.694306 (E_RNA) where: Base-Base interactions energy: -388.356 where: short stacking energy: -152.027 Base-Backbone interact. energy: -0.015 local terms energy: -151.323485 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -531.202416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.202416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.202416 (E_RNA) where: Base-Base interactions energy: -377.348 where: short stacking energy: -142.427 Base-Backbone interact. energy: -0.394 local terms energy: -153.460595 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -43.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -480.738109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.738109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.738109 (E_RNA) where: Base-Base interactions energy: -348.076 where: short stacking energy: -133.619 Base-Backbone interact. energy: 1.149 local terms energy: -134.104647 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -397.129022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.129022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.129022 (E_RNA) where: Base-Base interactions energy: -280.297 where: short stacking energy: -106.467 Base-Backbone interact. energy: 0.264 local terms energy: -117.095837 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -21.341 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: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -224.994521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.994521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.994521 (E_RNA) where: Base-Base interactions energy: -132.128 where: short stacking energy: -69.847 Base-Backbone interact. energy: -0.157 local terms energy: -93.860452 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -151.539010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.539010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.539010 (E_RNA) where: Base-Base interactions energy: -66.712 where: short stacking energy: -38.668 Base-Backbone interact. energy: -0.727 local terms energy: -84.100229 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: 0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -566.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.327158 (E_RNA) where: Base-Base interactions energy: -399.905 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.001 local terms energy: -166.421621 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -570.467535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.467535 (E_RNA) where: Base-Base interactions energy: -408.985 where: short stacking energy: -170.115 Base-Backbone interact. energy: 0.588 local terms energy: -162.070955 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -24.013 tors. eta vs tors. theta energy: -51.235 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: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -533.170275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.170275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.170275 (E_RNA) where: Base-Base interactions energy: -381.797 where: short stacking energy: -150.710 Base-Backbone interact. energy: -0.066 local terms energy: -151.307097 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -48.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -545.784479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.784479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.784479 (E_RNA) where: Base-Base interactions energy: -389.445 where: short stacking energy: -154.940 Base-Backbone interact. energy: -0.017 local terms energy: -156.322265 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -548.625988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.625988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.625988 (E_RNA) where: Base-Base interactions energy: -391.630 where: short stacking energy: -155.435 Base-Backbone interact. energy: -0.003 local terms energy: -156.992962 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -46.745 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: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -538.615509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.615509 (E_RNA) where: Base-Base interactions energy: -384.209 where: short stacking energy: -151.925 Base-Backbone interact. energy: -0.001 local terms energy: -154.405953 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -488.826024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.826024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.826024 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -135.983 Base-Backbone interact. energy: -0.223 local terms energy: -130.893488 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -404.124495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.124495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.124495 (E_RNA) where: Base-Base interactions energy: -274.088 where: short stacking energy: -106.767 Base-Backbone interact. energy: -3.313 local terms energy: -126.723078 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -25.525 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: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -227.038945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.038945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038945 (E_RNA) where: Base-Base interactions energy: -134.057 where: short stacking energy: -60.616 Base-Backbone interact. energy: -0.494 local terms energy: -92.683903 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -143.931104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.931104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.931104 (E_RNA) where: Base-Base interactions energy: -66.018 where: short stacking energy: -45.354 Base-Backbone interact. energy: 1.692 local terms energy: -81.102377 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -565.926425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.926425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.926425 (E_RNA) where: Base-Base interactions energy: -403.600 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.002 local terms energy: -162.325047 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -34.793 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -48.936 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -546.377850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.377850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.377850 (E_RNA) where: Base-Base interactions energy: -390.004 where: short stacking energy: -150.734 Base-Backbone interact. energy: -0.001 local terms energy: -156.372524 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -558.016872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016872 (E_RNA) where: Base-Base interactions energy: -391.042 where: short stacking energy: -158.790 Base-Backbone interact. energy: -0.002 local terms energy: -166.973505 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.338 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -549.950349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.950349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.950349 (E_RNA) where: Base-Base interactions energy: -394.602 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.124 local terms energy: -155.224823 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -45.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -534.075059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.075059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075059 (E_RNA) where: Base-Base interactions energy: -376.925 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.003 local terms energy: -157.146967 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -32.152 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -48.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -486.806484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.806484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806484 (E_RNA) where: Base-Base interactions energy: -354.721 where: short stacking energy: -132.455 Base-Backbone interact. energy: 0.095 local terms energy: -132.180425 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -33.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -525.165815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.165815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.165815 (E_RNA) where: Base-Base interactions energy: -363.075 where: short stacking energy: -145.087 Base-Backbone interact. energy: -0.123 local terms energy: -161.968096 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -25.320 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -396.146016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.146016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.146016 (E_RNA) where: Base-Base interactions energy: -276.305 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.653 local terms energy: -119.187765 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -29.343 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: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -251.664308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.664308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.664308 (E_RNA) where: Base-Base interactions energy: -149.270 where: short stacking energy: -62.871 Base-Backbone interact. energy: 2.336 local terms energy: -104.729741 where: bonds (distance) C4'-P energy: -23.885 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -142.789963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.789963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.789963 (E_RNA) where: Base-Base interactions energy: -47.395 where: short stacking energy: -41.662 Base-Backbone interact. energy: -0.353 local terms energy: -95.041497 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -2.817 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: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -571.123974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.123974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.123974 (E_RNA) where: Base-Base interactions energy: -407.886 where: short stacking energy: -163.873 Base-Backbone interact. energy: -0.012 local terms energy: -163.225688 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.823 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -48.489 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: 2, replica: 8 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -562.568833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.568833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.568833 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -155.884 Base-Backbone interact. energy: -0.015 local terms energy: -163.153362 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.367 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -557.620809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.620809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.620809 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -161.452 Base-Backbone interact. energy: -0.239 local terms energy: -155.323515 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -540.480281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.480281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.480281 (E_RNA) where: Base-Base interactions energy: -389.283 where: short stacking energy: -153.163 Base-Backbone interact. energy: -0.010 local terms energy: -151.187136 where: bonds (distance) C4'-P energy: -25.599 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -543.074151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.074151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.074151 (E_RNA) where: Base-Base interactions energy: -390.262 where: short stacking energy: -152.532 Base-Backbone interact. energy: -0.002 local terms energy: -152.810675 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -488.176252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.176252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.176252 (E_RNA) where: Base-Base interactions energy: -355.658 where: short stacking energy: -131.092 Base-Backbone interact. energy: 0.375 local terms energy: -135.363529 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -523.263592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.263592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.263592 (E_RNA) where: Base-Base interactions energy: -376.594 where: short stacking energy: -146.198 Base-Backbone interact. energy: -0.126 local terms energy: -146.543676 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -388.926936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.926936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926936 (E_RNA) where: Base-Base interactions energy: -270.676 where: short stacking energy: -99.613 Base-Backbone interact. energy: -0.281 local terms energy: -118.323595 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -268.916043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.916043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.916043 (E_RNA) where: Base-Base interactions energy: -172.648 where: short stacking energy: -75.311 Base-Backbone interact. energy: -0.573 local terms energy: -95.965103 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -30.467 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -121.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.299303 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -32.909 Base-Backbone interact. energy: 1.070 local terms energy: -88.110418 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -9.778 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -568.565055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.565055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.565055 (E_RNA) where: Base-Base interactions energy: -411.943 where: short stacking energy: -166.906 Base-Backbone interact. energy: -0.158 local terms energy: -156.463715 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -31.551 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -48.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -548.166880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.166880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.166880 (E_RNA) where: Base-Base interactions energy: -397.355 where: short stacking energy: -154.956 Base-Backbone interact. energy: -0.007 local terms energy: -150.844954 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -47.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -549.022926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.022926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.022926 (E_RNA) where: Base-Base interactions energy: -398.898 where: short stacking energy: -155.678 Base-Backbone interact. energy: -0.002 local terms energy: -150.123392 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -47.050 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: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -554.435685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.435685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.435685 (E_RNA) where: Base-Base interactions energy: -390.324 where: short stacking energy: -157.824 Base-Backbone interact. energy: -0.001 local terms energy: -164.110418 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -50.248 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -536.486161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.486161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.486161 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -150.622 Base-Backbone interact. energy: -0.001 local terms energy: -153.861280 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.462 tors. eta vs tors. theta energy: -48.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -533.982064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.982064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982064 (E_RNA) where: Base-Base interactions energy: -379.418 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.158 local terms energy: -154.406935 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -50.042 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: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -471.508552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.508552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.508552 (E_RNA) where: Base-Base interactions energy: -345.411 where: short stacking energy: -138.455 Base-Backbone interact. energy: -0.052 local terms energy: -127.705587 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -388.093336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.093336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.093336 (E_RNA) where: Base-Base interactions energy: -275.650 where: short stacking energy: -104.284 Base-Backbone interact. energy: -0.418 local terms energy: -115.335020 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -253.855357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.855357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.855357 (E_RNA) where: Base-Base interactions energy: -154.171 where: short stacking energy: -63.289 Base-Backbone interact. energy: -0.422 local terms energy: -99.262230 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -8.037 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: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -125.784258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.784258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.784258 (E_RNA) where: Base-Base interactions energy: -50.501 where: short stacking energy: -33.066 Base-Backbone interact. energy: 0.726 local terms energy: -76.635549 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -16.501 tors. eta vs tors. theta energy: 4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -566.927117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927117 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -163.140 Base-Backbone interact. energy: -0.005 local terms energy: -162.308612 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -33.341 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -46.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -566.882007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.882007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882007 (E_RNA) where: Base-Base interactions energy: -404.639 where: short stacking energy: -156.513 Base-Backbone interact. energy: -0.001 local terms energy: -162.242076 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -48.669 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: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -560.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.824300 (E_RNA) where: Base-Base interactions energy: -403.350 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.007 local terms energy: -157.467607 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -541.994106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.994106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.994106 (E_RNA) where: Base-Base interactions energy: -383.489 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.001 local terms energy: -158.504334 where: bonds (distance) C4'-P energy: -27.733 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -553.476207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.476207 (E_RNA) where: Base-Base interactions energy: -396.743 where: short stacking energy: -159.073 Base-Backbone interact. energy: -0.001 local terms energy: -156.732274 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -537.334870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.334870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.334870 (E_RNA) where: Base-Base interactions energy: -383.024 where: short stacking energy: -144.335 Base-Backbone interact. energy: -0.004 local terms energy: -154.306678 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -47.488 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -463.737759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.737759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.737759 (E_RNA) where: Base-Base interactions energy: -334.061 where: short stacking energy: -123.861 Base-Backbone interact. energy: -1.011 local terms energy: -129.247739 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -397.292154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.292154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.292154 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -102.683 Base-Backbone interact. energy: 1.546 local terms energy: -136.892198 where: bonds (distance) C4'-P energy: -31.812 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -140.429483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.429483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.429483 (E_RNA) where: Base-Base interactions energy: -50.568 where: short stacking energy: -40.734 Base-Backbone interact. energy: -0.454 local terms energy: -89.406929 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -246.744765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.744765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744765 (E_RNA) where: Base-Base interactions energy: -148.529 where: short stacking energy: -71.180 Base-Backbone interact. energy: -0.354 local terms energy: -98.456731 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -5.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -560.407518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.407518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.407518 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -160.717 Base-Backbone interact. energy: -0.001 local terms energy: -160.204300 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -576.329753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.329753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.329753 (E_RNA) where: Base-Base interactions energy: -410.599 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.242 local terms energy: -165.488895 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -50.776 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: 473 Temperature: 1.000000 Total energy: -546.066451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.066451 (E_RNA) where: Base-Base interactions energy: -392.087 where: short stacking energy: -157.829 Base-Backbone interact. energy: -0.295 local terms energy: -153.684143 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -541.700796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.700796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.700796 (E_RNA) where: Base-Base interactions energy: -382.784 where: short stacking energy: -151.840 Base-Backbone interact. energy: -0.075 local terms energy: -158.841466 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -33.905 flat angles P-C4'-P energy: -26.252 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: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -523.625200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.625200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.625200 (E_RNA) where: Base-Base interactions energy: -378.546 where: short stacking energy: -145.938 Base-Backbone interact. energy: -0.002 local terms energy: -145.077605 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -45.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -522.279062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.279062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.279062 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -150.994 Base-Backbone interact. energy: -0.030 local terms energy: -141.917230 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -48.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -467.880780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.880780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.880780 (E_RNA) where: Base-Base interactions energy: -336.622 where: short stacking energy: -126.625 Base-Backbone interact. energy: 0.608 local terms energy: -132.844737 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -33.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -376.741598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.741598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.741598 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -96.708 Base-Backbone interact. energy: 0.005 local terms energy: -110.256089 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -163.764583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.764583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.764583 (E_RNA) where: Base-Base interactions energy: -80.012 where: short stacking energy: -49.507 Base-Backbone interact. energy: -0.295 local terms energy: -83.457462 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -3.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -252.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.025514 (E_RNA) where: Base-Base interactions energy: -152.311 where: short stacking energy: -70.155 Base-Backbone interact. energy: -0.370 local terms energy: -100.524174 where: bonds (distance) C4'-P energy: -14.486 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -11.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -561.731628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.731628 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -157.804 Base-Backbone interact. energy: -0.296 local terms energy: -164.698800 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -51.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -553.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.722109 (E_RNA) where: Base-Base interactions energy: -397.259 where: short stacking energy: -157.407 Base-Backbone interact. energy: -0.010 local terms energy: -156.453669 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -32.720 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.119 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: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -561.604803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.604803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.604803 (E_RNA) where: Base-Base interactions energy: -406.025 where: short stacking energy: -161.907 Base-Backbone interact. energy: -0.414 local terms energy: -155.166335 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -28.136 tors. eta vs tors. theta energy: -46.303 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -543.714905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.714905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.714905 (E_RNA) where: Base-Base interactions energy: -401.342 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.002 local terms energy: -142.370354 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -536.522878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.522878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.522878 (E_RNA) where: Base-Base interactions energy: -377.625 where: short stacking energy: -148.155 Base-Backbone interact. energy: -0.008 local terms energy: -158.889993 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.804 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -46.562 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: 474 Temperature: 1.150000 Total energy: -514.847698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.847698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.847698 (E_RNA) where: Base-Base interactions energy: -376.889 where: short stacking energy: -149.290 Base-Backbone interact. energy: -0.003 local terms energy: -137.955724 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -46.664 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -477.529381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.529381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.529381 (E_RNA) where: Base-Base interactions energy: -342.591 where: short stacking energy: -126.562 Base-Backbone interact. energy: -0.044 local terms energy: -134.999218 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -386.130829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130829 (E_RNA) where: Base-Base interactions energy: -275.116 where: short stacking energy: -101.140 Base-Backbone interact. energy: 2.981 local terms energy: -114.347995 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -264.336828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.336828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.336828 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -72.397 Base-Backbone interact. energy: -0.534 local terms energy: -83.051765 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -164.486573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.486573 (E_RNA) where: Base-Base interactions energy: -78.411 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.418 local terms energy: -85.658079 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -558.641564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.641564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.641564 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -154.691 Base-Backbone interact. energy: -0.033 local terms energy: -155.834913 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -46.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -549.963493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.963493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.963493 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -153.872 Base-Backbone interact. energy: -0.046 local terms energy: -158.587474 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -559.583433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.583433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.583433 (E_RNA) where: Base-Base interactions energy: -398.297 where: short stacking energy: -160.800 Base-Backbone interact. energy: -0.003 local terms energy: -161.283677 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -34.831 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -546.215100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.215100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.215100 (E_RNA) where: Base-Base interactions energy: -400.862 where: short stacking energy: -162.166 Base-Backbone interact. energy: -0.042 local terms energy: -145.310247 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -545.035244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.035244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.035244 (E_RNA) where: Base-Base interactions energy: -389.421 where: short stacking energy: -157.973 Base-Backbone interact. energy: -0.243 local terms energy: -155.371450 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -533.021888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.021888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.021888 (E_RNA) where: Base-Base interactions energy: -386.551 where: short stacking energy: -154.005 Base-Backbone interact. energy: -0.004 local terms energy: -146.467571 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -46.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -459.888434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.888434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.888434 (E_RNA) where: Base-Base interactions energy: -333.772 where: short stacking energy: -127.646 Base-Backbone interact. energy: -0.393 local terms energy: -125.723958 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -36.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -372.487478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.487478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.487478 (E_RNA) where: Base-Base interactions energy: -270.836 where: short stacking energy: -105.471 Base-Backbone interact. energy: 4.063 local terms energy: -105.714717 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -26.484 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: 4 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -246.478554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.478554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.478554 (E_RNA) where: Base-Base interactions energy: -140.594 where: short stacking energy: -63.366 Base-Backbone interact. energy: -1.109 local terms energy: -104.800743 where: bonds (distance) C4'-P energy: -29.035 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -4.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -183.287241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.287241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.287241 (E_RNA) where: Base-Base interactions energy: -97.045 where: short stacking energy: -51.235 Base-Backbone interact. energy: -1.480 local terms energy: -84.761791 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -558.838219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.838219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.838219 (E_RNA) where: Base-Base interactions energy: -401.172 where: short stacking energy: -157.376 Base-Backbone interact. energy: -0.001 local terms energy: -158.250820 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -550.237687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.237687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.237687 (E_RNA) where: Base-Base interactions energy: -389.053 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.010 local terms energy: -161.174536 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -44.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -557.378323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.378323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.378323 (E_RNA) where: Base-Base interactions energy: -402.263 where: short stacking energy: -158.475 Base-Backbone interact. energy: -0.003 local terms energy: -155.112533 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -51.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -531.012192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.012192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.012192 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -141.955 Base-Backbone interact. energy: -0.002 local terms energy: -157.118003 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -22.750 tors. eta vs tors. theta energy: -44.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -532.340370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.340370 (E_RNA) where: Base-Base interactions energy: -384.737 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.044 local terms energy: -147.560023 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -46.395 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: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -534.153946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.153946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.153946 (E_RNA) where: Base-Base interactions energy: -383.879 where: short stacking energy: -149.211 Base-Backbone interact. energy: -0.004 local terms energy: -150.271541 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.897 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -47.382 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: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -451.772930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.772930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.772930 (E_RNA) where: Base-Base interactions energy: -325.424 where: short stacking energy: -125.437 Base-Backbone interact. energy: -0.342 local terms energy: -126.006937 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -33.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -372.082404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.082404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.082404 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -97.778 Base-Backbone interact. energy: -1.136 local terms energy: -118.148492 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -22.318 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: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -243.612270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.612270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.612270 (E_RNA) where: Base-Base interactions energy: -154.400 where: short stacking energy: -62.106 Base-Backbone interact. energy: 0.482 local terms energy: -89.694199 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -9.407 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: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -160.187824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.187824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.187824 (E_RNA) where: Base-Base interactions energy: -83.878 where: short stacking energy: -52.240 Base-Backbone interact. energy: 3.135 local terms energy: -79.691052 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -3.096 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: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -569.658883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.658883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.658883 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -160.787 Base-Backbone interact. energy: -0.003 local terms energy: -167.398221 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -31.424 flat angles P-C4'-P energy: -26.717 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -559.356417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.356417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.356417 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -162.840 Base-Backbone interact. energy: -0.003 local terms energy: -160.294091 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -25.184 tors. eta vs tors. theta energy: -49.148 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: 477 Temperature: 1.000000 Total energy: -551.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.271401 (E_RNA) where: Base-Base interactions energy: -395.987 where: short stacking energy: -158.966 Base-Backbone interact. energy: -0.287 local terms energy: -154.997567 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -49.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -528.651394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.651394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.651394 (E_RNA) where: Base-Base interactions energy: -380.298 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.156 local terms energy: -148.196945 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -543.696804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.696804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.696804 (E_RNA) where: Base-Base interactions energy: -391.598 where: short stacking energy: -156.482 Base-Backbone interact. energy: 1.317 local terms energy: -153.416474 where: bonds (distance) C4'-P energy: -25.594 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -47.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -536.178103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.178103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.178103 (E_RNA) where: Base-Base interactions energy: -394.564 where: short stacking energy: -150.555 Base-Backbone interact. energy: -0.046 local terms energy: -141.567923 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -46.249 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -461.114876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.114876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.114876 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.027 local terms energy: -133.475479 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -392.742803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.742803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.742803 (E_RNA) where: Base-Base interactions energy: -281.253 where: short stacking energy: -117.554 Base-Backbone interact. energy: -0.768 local terms energy: -110.721017 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -28.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -232.221428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.221428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.221428 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -66.852 Base-Backbone interact. energy: -0.882 local terms energy: -91.497697 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -14.268 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: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -121.000360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.000360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.000360 (E_RNA) where: Base-Base interactions energy: -41.954 where: short stacking energy: -30.542 Base-Backbone interact. energy: -0.585 local terms energy: -78.460914 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: 3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -578.559246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.559246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.559246 (E_RNA) where: Base-Base interactions energy: -409.188 where: short stacking energy: -167.533 Base-Backbone interact. energy: -0.008 local terms energy: -169.381526 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -51.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -562.633826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.633826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.633826 (E_RNA) where: Base-Base interactions energy: -399.401 where: short stacking energy: -152.726 Base-Backbone interact. energy: -0.007 local terms energy: -163.226088 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -33.004 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -544.097335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.097335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.097335 (E_RNA) where: Base-Base interactions energy: -389.818 where: short stacking energy: -145.753 Base-Backbone interact. energy: 0.760 local terms energy: -155.039786 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -42.713 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: 478 Temperature: 1.050000 Total energy: -535.502798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.502798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.502798 (E_RNA) where: Base-Base interactions energy: -392.075 where: short stacking energy: -150.171 Base-Backbone interact. energy: -0.025 local terms energy: -143.402685 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -45.010 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: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -534.687251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.687251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.687251 (E_RNA) where: Base-Base interactions energy: -384.950 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.025 local terms energy: -149.712401 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -45.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -530.861240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.861240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.861240 (E_RNA) where: Base-Base interactions energy: -376.859 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.004 local terms energy: -153.998278 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -23.234 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -457.215560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.215560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.215560 (E_RNA) where: Base-Base interactions energy: -322.978 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.834 local terms energy: -133.403604 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -21.928 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: 8, replica: 3 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -363.636893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.636893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.636893 (E_RNA) where: Base-Base interactions energy: -252.095 where: short stacking energy: -105.404 Base-Backbone interact. energy: 1.332 local terms energy: -113.166662 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -268.377519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.377519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.377519 (E_RNA) where: Base-Base interactions energy: -173.411 where: short stacking energy: -71.793 Base-Backbone interact. energy: -1.082 local terms energy: -93.884698 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -134.059549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.059549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.059549 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -46.459 Base-Backbone interact. energy: 8.694 local terms energy: -87.505707 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -575.408761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.408761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408761 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -165.015 Base-Backbone interact. energy: -0.001 local terms energy: -165.098399 where: bonds (distance) C4'-P energy: -28.783 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -559.427790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.427790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.427790 (E_RNA) where: Base-Base interactions energy: -413.158 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.045 local terms energy: -146.224379 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -49.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -558.425112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.425112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.425112 (E_RNA) where: Base-Base interactions energy: -398.504 where: short stacking energy: -154.812 Base-Backbone interact. energy: -0.000 local terms energy: -159.920437 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -544.682747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.682747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.682747 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -147.066 Base-Backbone interact. energy: -0.052 local terms energy: -157.850782 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -537.299881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.299881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.299881 (E_RNA) where: Base-Base interactions energy: -387.246 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.289 local terms energy: -149.764950 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -24.400 tors. eta vs tors. theta energy: -44.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -539.277739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.277739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.277739 (E_RNA) where: Base-Base interactions energy: -390.215 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.240 local terms energy: -148.822835 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -462.319521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.319521 (E_RNA) where: Base-Base interactions energy: -343.064 where: short stacking energy: -125.582 Base-Backbone interact. energy: -1.136 local terms energy: -118.119607 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -30.627 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: 8, replica: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -383.768602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768602 (E_RNA) where: Base-Base interactions energy: -264.487 where: short stacking energy: -100.054 Base-Backbone interact. energy: -0.744 local terms energy: -119.043742 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -269.026740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.026740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.026740 (E_RNA) where: Base-Base interactions energy: -171.167 where: short stacking energy: -65.313 Base-Backbone interact. energy: 1.900 local terms energy: -99.759421 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -124.012171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.012171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.012171 (E_RNA) where: Base-Base interactions energy: -43.495 where: short stacking energy: -37.955 Base-Backbone interact. energy: 1.460 local terms energy: -82.007607 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -6.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -570.593099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593099 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.007 local terms energy: -153.613040 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.809 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: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -557.441510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.441510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.441510 (E_RNA) where: Base-Base interactions energy: -398.563 where: short stacking energy: -158.738 Base-Backbone interact. energy: -0.020 local terms energy: -159.529530 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -556.749616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.749616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.749616 (E_RNA) where: Base-Base interactions energy: -396.874 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.002 local terms energy: -159.873445 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -34.336 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -51.572 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: 8 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -540.925847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.925847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.925847 (E_RNA) where: Base-Base interactions energy: -381.280 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.001 local terms energy: -159.644842 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -27.058 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -536.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.939625 (E_RNA) where: Base-Base interactions energy: -385.849 where: short stacking energy: -151.653 Base-Backbone interact. energy: -0.004 local terms energy: -151.086411 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -27.926 tors. eta vs tors. theta energy: -48.006 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: 2 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -530.016601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.016601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.016601 (E_RNA) where: Base-Base interactions energy: -380.277 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.007 local terms energy: -149.732160 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -33.146 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -47.504 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: 5 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -472.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.081618 (E_RNA) where: Base-Base interactions energy: -338.840 where: short stacking energy: -129.859 Base-Backbone interact. energy: -0.794 local terms energy: -132.567048 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -322.881104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.881104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.881104 (E_RNA) where: Base-Base interactions energy: -204.969 where: short stacking energy: -80.477 Base-Backbone interact. energy: 0.045 local terms energy: -117.956794 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -239.905793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.905793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.905793 (E_RNA) where: Base-Base interactions energy: -154.520 where: short stacking energy: -64.072 Base-Backbone interact. energy: -1.074 local terms energy: -84.311814 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.927 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -4.206 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: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -134.516675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.516675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.516675 (E_RNA) where: Base-Base interactions energy: -42.377 where: short stacking energy: -21.842 Base-Backbone interact. energy: -1.016 local terms energy: -91.122907 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: 7.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -559.798907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.798907 (E_RNA) where: Base-Base interactions energy: -393.342 where: short stacking energy: -153.158 Base-Backbone interact. energy: 1.177 local terms energy: -167.633626 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -36.406 flat angles P-C4'-P energy: -28.373 tors. eta vs tors. theta energy: -45.182 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: 1 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -567.385282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.385282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.385282 (E_RNA) where: Base-Base interactions energy: -399.520 where: short stacking energy: -153.178 Base-Backbone interact. energy: -0.575 local terms energy: -167.290346 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -568.042117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.042117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.042117 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -161.147 Base-Backbone interact. energy: -0.000 local terms energy: -165.385940 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -544.763363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.763363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.763363 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -152.952 Base-Backbone interact. energy: -0.241 local terms energy: -148.921810 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -529.153783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.153783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.153783 (E_RNA) where: Base-Base interactions energy: -379.855 where: short stacking energy: -153.945 Base-Backbone interact. energy: -0.281 local terms energy: -149.624709 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -48.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -519.717579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.717579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.717579 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -144.854 Base-Backbone interact. energy: 0.296 local terms energy: -144.292221 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -44.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -482.656578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.656578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.656578 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -133.472 Base-Backbone interact. energy: 0.244 local terms energy: -145.370869 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -314.356367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.356367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.356367 (E_RNA) where: Base-Base interactions energy: -219.411 where: short stacking energy: -81.607 Base-Backbone interact. energy: 0.424 local terms energy: -95.369509 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -12.308 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: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -250.537531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.537531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.537531 (E_RNA) where: Base-Base interactions energy: -153.828 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.356 local terms energy: -96.353595 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -124.097498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.097498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.097498 (E_RNA) where: Base-Base interactions energy: -41.398 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.880 local terms energy: -81.819075 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -574.720219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.720219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.720219 (E_RNA) where: Base-Base interactions energy: -402.573 where: short stacking energy: -162.513 Base-Backbone interact. energy: -0.001 local terms energy: -172.145692 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -52.147 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -562.064590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.064590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.064590 (E_RNA) where: Base-Base interactions energy: -410.120 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.320 local terms energy: -151.623720 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -551.579811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.579811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.579811 (E_RNA) where: Base-Base interactions energy: -394.578 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.014 local terms energy: -156.988407 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -548.238057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.238057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.238057 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -154.018 Base-Backbone interact. energy: -0.107 local terms energy: -154.535592 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -542.200282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.200282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.200282 (E_RNA) where: Base-Base interactions energy: -391.689 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.009 local terms energy: -151.288586 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -531.759735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.759735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.759735 (E_RNA) where: Base-Base interactions energy: -383.500 where: short stacking energy: -146.126 Base-Backbone interact. energy: -0.300 local terms energy: -147.960115 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -26.122 tors. eta vs tors. theta energy: -42.819 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: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -465.276690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.276690 (E_RNA) where: Base-Base interactions energy: -333.111 where: short stacking energy: -131.909 Base-Backbone interact. energy: -1.257 local terms energy: -130.908278 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -34.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -335.978419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.978419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.978419 (E_RNA) where: Base-Base interactions energy: -229.645 where: short stacking energy: -78.786 Base-Backbone interact. energy: -1.350 local terms energy: -105.560525 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -243.065402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.065402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.065402 (E_RNA) where: Base-Base interactions energy: -146.757 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.316 local terms energy: -95.992175 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.292 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: 482 Temperature: 1.350000 Total energy: -146.404770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.404770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.404770 (E_RNA) where: Base-Base interactions energy: -44.405 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.726 local terms energy: -101.749673 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -571.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.577365 (E_RNA) where: Base-Base interactions energy: -404.038 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.003 local terms energy: -167.858923 where: bonds (distance) C4'-P energy: -28.851 bonds (distance) P-C4' energy: -32.223 flat angles C4'-P-C4' energy: -32.758 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -563.483895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.483895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.483895 (E_RNA) where: Base-Base interactions energy: -398.615 where: short stacking energy: -159.881 Base-Backbone interact. energy: -0.102 local terms energy: -164.766249 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -548.220699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220699 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.156 local terms energy: -158.688070 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -536.931292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.931292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.931292 (E_RNA) where: Base-Base interactions energy: -384.325 where: short stacking energy: -150.663 Base-Backbone interact. energy: -0.080 local terms energy: -152.526668 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -538.594553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.594553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.594553 (E_RNA) where: Base-Base interactions energy: -384.850 where: short stacking energy: -152.517 Base-Backbone interact. energy: -0.001 local terms energy: -153.744144 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: -42.031 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: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -528.777789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.777789 (E_RNA) where: Base-Base interactions energy: -383.149 where: short stacking energy: -152.908 Base-Backbone interact. energy: -0.009 local terms energy: -145.619295 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -469.836160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.836160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.836160 (E_RNA) where: Base-Base interactions energy: -339.234 where: short stacking energy: -117.741 Base-Backbone interact. energy: 0.312 local terms energy: -130.913612 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -31.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -342.623354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.623354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.623354 (E_RNA) where: Base-Base interactions energy: -238.169 where: short stacking energy: -82.033 Base-Backbone interact. energy: -1.497 local terms energy: -102.957568 where: bonds (distance) C4'-P energy: -13.276 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -18.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -252.720968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.720968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.720968 (E_RNA) where: Base-Base interactions energy: -153.086 where: short stacking energy: -61.466 Base-Backbone interact. energy: -0.980 local terms energy: -98.655197 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -11.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -147.673008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.673008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.673008 (E_RNA) where: Base-Base interactions energy: -63.638 where: short stacking energy: -36.937 Base-Backbone interact. energy: 1.515 local terms energy: -85.549691 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -26.080 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -0.782 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: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -561.938939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.938939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.938939 (E_RNA) where: Base-Base interactions energy: -403.274 where: short stacking energy: -160.688 Base-Backbone interact. energy: 0.305 local terms energy: -159.919161 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -34.157 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -560.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.551765 (E_RNA) where: Base-Base interactions energy: -400.121 where: short stacking energy: -158.224 Base-Backbone interact. energy: -0.003 local terms energy: -160.496015 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -547.074679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.074679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.074679 (E_RNA) where: Base-Base interactions energy: -395.834 where: short stacking energy: -158.202 Base-Backbone interact. energy: -0.007 local terms energy: -151.233261 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -33.816 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -47.381 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: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -560.184270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.184270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.184270 (E_RNA) where: Base-Base interactions energy: -401.936 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.001 local terms energy: -158.247217 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -30.454 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -45.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -527.309976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.309976 (E_RNA) where: Base-Base interactions energy: -379.576 where: short stacking energy: -145.896 Base-Backbone interact. energy: -0.086 local terms energy: -147.648251 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -513.274060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.274060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.274060 (E_RNA) where: Base-Base interactions energy: -374.092 where: short stacking energy: -142.728 Base-Backbone interact. energy: -0.003 local terms energy: -139.178796 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -41.930 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -464.924476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.924476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.924476 (E_RNA) where: Base-Base interactions energy: -330.847 where: short stacking energy: -126.974 Base-Backbone interact. energy: -0.134 local terms energy: -133.943791 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -377.539490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.539490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.539490 (E_RNA) where: Base-Base interactions energy: -264.820 where: short stacking energy: -95.940 Base-Backbone interact. energy: 1.142 local terms energy: -113.861732 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -21.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -227.480139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.480139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.480139 (E_RNA) where: Base-Base interactions energy: -139.482 where: short stacking energy: -60.293 Base-Backbone interact. energy: -1.886 local terms energy: -86.111917 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -120.140074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.140074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.140074 (E_RNA) where: Base-Base interactions energy: -42.427 where: short stacking energy: -22.752 Base-Backbone interact. energy: -0.885 local terms energy: -76.828399 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: 8.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -566.099818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.099818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.099818 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -161.114 Base-Backbone interact. energy: -0.003 local terms energy: -162.563776 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -49.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -564.765005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.765005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.765005 (E_RNA) where: Base-Base interactions energy: -400.855 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.002 local terms energy: -163.908321 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -556.526728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.526728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.526728 (E_RNA) where: Base-Base interactions energy: -398.543 where: short stacking energy: -157.915 Base-Backbone interact. energy: -0.003 local terms energy: -157.980613 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -546.129616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.129616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.129616 (E_RNA) where: Base-Base interactions energy: -385.274 where: short stacking energy: -161.348 Base-Backbone interact. energy: -0.043 local terms energy: -160.812804 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -531.458791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458791 (E_RNA) where: Base-Base interactions energy: -380.437 where: short stacking energy: -153.317 Base-Backbone interact. energy: 0.031 local terms energy: -151.052372 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -18.255 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -524.892741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.892741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.892741 (E_RNA) where: Base-Base interactions energy: -376.737 where: short stacking energy: -148.031 Base-Backbone interact. energy: -0.011 local terms energy: -148.144391 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -45.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -457.175451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.175451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.175451 (E_RNA) where: Base-Base interactions energy: -341.982 where: short stacking energy: -135.908 Base-Backbone interact. energy: -0.436 local terms energy: -114.757607 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -37.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -387.957411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.957411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.957411 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -98.169 Base-Backbone interact. energy: -0.319 local terms energy: -118.141481 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -200.761575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.761575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.761575 (E_RNA) where: Base-Base interactions energy: -110.594 where: short stacking energy: -46.098 Base-Backbone interact. energy: -1.006 local terms energy: -89.162204 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -130.445542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.445542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.445542 (E_RNA) where: Base-Base interactions energy: -46.848 where: short stacking energy: -42.053 Base-Backbone interact. energy: 2.517 local terms energy: -86.114295 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -567.292531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.292531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.292531 (E_RNA) where: Base-Base interactions energy: -406.925 where: short stacking energy: -163.705 Base-Backbone interact. energy: -0.076 local terms energy: -160.451125 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -564.421902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421902 (E_RNA) where: Base-Base interactions energy: -396.951 where: short stacking energy: -156.889 Base-Backbone interact. energy: 0.397 local terms energy: -167.868056 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -33.410 flat angles P-C4'-P energy: -28.860 tors. eta vs tors. theta energy: -47.955 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: 8 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -543.386231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.386231 (E_RNA) where: Base-Base interactions energy: -388.369 where: short stacking energy: -157.712 Base-Backbone interact. energy: -0.027 local terms energy: -154.990999 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -46.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -557.757206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.757206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.757206 (E_RNA) where: Base-Base interactions energy: -397.748 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.160 local terms energy: -159.849289 where: bonds (distance) C4'-P energy: -26.357 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -528.244157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.244157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.244157 (E_RNA) where: Base-Base interactions energy: -388.834 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.594 local terms energy: -140.997086 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -535.772449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.772449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.772449 (E_RNA) where: Base-Base interactions energy: -379.826 where: short stacking energy: -142.658 Base-Backbone interact. energy: -0.009 local terms energy: -155.937100 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -47.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -465.506763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.506763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.506763 (E_RNA) where: Base-Base interactions energy: -340.812 where: short stacking energy: -133.549 Base-Backbone interact. energy: 0.766 local terms energy: -125.891952 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -423.704938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.704938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.704938 (E_RNA) where: Base-Base interactions energy: -293.651 where: short stacking energy: -109.718 Base-Backbone interact. energy: -0.730 local terms energy: -129.323798 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -143.539876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.539876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.539876 (E_RNA) where: Base-Base interactions energy: -51.970 where: short stacking energy: -31.401 Base-Backbone interact. energy: -0.186 local terms energy: -91.383831 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.422 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -3.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -142.008863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.008863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.008863 (E_RNA) where: Base-Base interactions energy: -54.042 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.642 local terms energy: -87.324459 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: 1.278 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: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -579.566870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.566870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.566870 (E_RNA) where: Base-Base interactions energy: -420.075 where: short stacking energy: -166.614 Base-Backbone interact. energy: -0.002 local terms energy: -159.697170 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -51.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -571.366063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.366063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.366063 (E_RNA) where: Base-Base interactions energy: -413.761 where: short stacking energy: -169.694 Base-Backbone interact. energy: -0.002 local terms energy: -157.602808 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -24.702 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -545.666676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.666676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.666676 (E_RNA) where: Base-Base interactions energy: -390.665 where: short stacking energy: -152.198 Base-Backbone interact. energy: -0.053 local terms energy: -154.948677 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -27.822 tors. eta vs tors. theta energy: -42.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -548.108321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.108321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.108321 (E_RNA) where: Base-Base interactions energy: -395.737 where: short stacking energy: -157.369 Base-Backbone interact. energy: -0.000 local terms energy: -152.371324 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -530.426498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.426498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.426498 (E_RNA) where: Base-Base interactions energy: -383.771 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.003 local terms energy: -146.652297 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.537 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: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -527.781444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.781444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.781444 (E_RNA) where: Base-Base interactions energy: -383.712 where: short stacking energy: -151.128 Base-Backbone interact. energy: -0.490 local terms energy: -143.663457 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -45.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -467.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.945465 (E_RNA) where: Base-Base interactions energy: -332.294 where: short stacking energy: -127.850 Base-Backbone interact. energy: -1.055 local terms energy: -134.595698 where: bonds (distance) C4'-P energy: -22.281 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -436.677309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.677309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.677309 (E_RNA) where: Base-Base interactions energy: -319.764 where: short stacking energy: -122.821 Base-Backbone interact. energy: 0.306 local terms energy: -117.219356 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -32.364 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: 6 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -147.376427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.376427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.376427 (E_RNA) where: Base-Base interactions energy: -63.416 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.557 local terms energy: -83.403221 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -14.954 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -144.409408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.409408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.409408 (E_RNA) where: Base-Base interactions energy: -54.093 where: short stacking energy: -34.728 Base-Backbone interact. energy: -0.531 local terms energy: -89.785129 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -570.367772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367772 (E_RNA) where: Base-Base interactions energy: -402.883 where: short stacking energy: -162.245 Base-Backbone interact. energy: -0.002 local terms energy: -167.482652 where: bonds (distance) C4'-P energy: -26.835 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -51.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -560.953655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.953655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.953655 (E_RNA) where: Base-Base interactions energy: -397.363 where: short stacking energy: -155.875 Base-Backbone interact. energy: -0.004 local terms energy: -163.586674 where: bonds (distance) C4'-P energy: -30.239 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -35.399 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -549.638753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.638753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.638753 (E_RNA) where: Base-Base interactions energy: -395.033 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.001 local terms energy: -154.604670 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -548.795721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.795721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.795721 (E_RNA) where: Base-Base interactions energy: -397.986 where: short stacking energy: -154.768 Base-Backbone interact. energy: -0.005 local terms energy: -150.805140 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -24.208 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: 5, replica: 9 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -544.011349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.011349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.011349 (E_RNA) where: Base-Base interactions energy: -392.313 where: short stacking energy: -155.744 Base-Backbone interact. energy: -0.593 local terms energy: -151.104627 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -49.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -530.772927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.772927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.772927 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -154.592 Base-Backbone interact. energy: -0.126 local terms energy: -144.302280 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -44.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -458.590169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.590169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.590169 (E_RNA) where: Base-Base interactions energy: -319.815 where: short stacking energy: -119.410 Base-Backbone interact. energy: 1.647 local terms energy: -140.422208 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -35.733 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -414.153291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.153291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.153291 (E_RNA) where: Base-Base interactions energy: -294.426 where: short stacking energy: -118.910 Base-Backbone interact. energy: 3.112 local terms energy: -122.839159 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -18.733 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -169.039236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.039236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.039236 (E_RNA) where: Base-Base interactions energy: -80.020 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.137 local terms energy: -89.605181 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -145.298064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.298064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.298064 (E_RNA) where: Base-Base interactions energy: -53.105 where: short stacking energy: -27.448 Base-Backbone interact. energy: 2.519 local terms energy: -94.712567 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -565.442063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.442063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.442063 (E_RNA) where: Base-Base interactions energy: -402.522 where: short stacking energy: -157.585 Base-Backbone interact. energy: -0.241 local terms energy: -162.679622 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -49.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -559.508595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.508595 (E_RNA) where: Base-Base interactions energy: -396.086 where: short stacking energy: -161.919 Base-Backbone interact. energy: -0.002 local terms energy: -163.421494 where: bonds (distance) C4'-P energy: -29.468 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -555.875641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.875641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.875641 (E_RNA) where: Base-Base interactions energy: -396.352 where: short stacking energy: -153.190 Base-Backbone interact. energy: -0.001 local terms energy: -159.522843 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -48.252 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -541.489374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.489374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.489374 (E_RNA) where: Base-Base interactions energy: -392.796 where: short stacking energy: -159.098 Base-Backbone interact. energy: -0.012 local terms energy: -148.682194 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -24.641 tors. eta vs tors. theta energy: -47.705 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: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -535.342491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342491 (E_RNA) where: Base-Base interactions energy: -386.552 where: short stacking energy: -153.344 Base-Backbone interact. energy: -0.013 local terms energy: -148.778097 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -46.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -520.077623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.077623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.077623 (E_RNA) where: Base-Base interactions energy: -383.015 where: short stacking energy: -151.137 Base-Backbone interact. energy: -0.013 local terms energy: -137.049704 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.459 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: 7, replica: 5 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -458.343654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.343654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.343654 (E_RNA) where: Base-Base interactions energy: -318.032 where: short stacking energy: -125.645 Base-Backbone interact. energy: -0.032 local terms energy: -140.279162 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -417.460658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.460658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.460658 (E_RNA) where: Base-Base interactions energy: -301.546 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.767 local terms energy: -115.147090 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -138.782109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.782109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.782109 (E_RNA) where: Base-Base interactions energy: -47.542 where: short stacking energy: -37.246 Base-Backbone interact. energy: -1.162 local terms energy: -90.078060 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: 1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -152.376555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.376555 (E_RNA) where: Base-Base interactions energy: -73.691 where: short stacking energy: -39.386 Base-Backbone interact. energy: 0.421 local terms energy: -79.106082 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: 0.817 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: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -572.506095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.506095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.506095 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -160.578 Base-Backbone interact. energy: -0.014 local terms energy: -163.014532 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -50.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -548.982788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.982788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.982788 (E_RNA) where: Base-Base interactions energy: -394.227 where: short stacking energy: -150.242 Base-Backbone interact. energy: 0.245 local terms energy: -155.001130 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -554.479100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.479100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.479100 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.002 local terms energy: -145.451449 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -47.856 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: 1 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -548.017911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.017911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.017911 (E_RNA) where: Base-Base interactions energy: -389.621 where: short stacking energy: -151.672 Base-Backbone interact. energy: -0.390 local terms energy: -158.007364 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -534.742023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.742023 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -153.804 Base-Backbone interact. energy: -0.085 local terms energy: -147.412203 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -21.514 tors. eta vs tors. theta energy: -50.858 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: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -532.247578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.247578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.247578 (E_RNA) where: Base-Base interactions energy: -384.560 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.085 local terms energy: -148.253346 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -44.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -457.456348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.456348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.456348 (E_RNA) where: Base-Base interactions energy: -343.274 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.773 local terms energy: -113.409881 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -35.597 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: 3 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -407.376341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.376341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.376341 (E_RNA) where: Base-Base interactions energy: -286.377 where: short stacking energy: -96.259 Base-Backbone interact. energy: -1.219 local terms energy: -119.780215 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -31.090 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -25.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -134.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.761355 (E_RNA) where: Base-Base interactions energy: -39.678 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.622 local terms energy: -94.461359 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -25.064 flat angles P-C4'-P energy: -11.666 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -134.783082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.783082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.783082 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -33.525 Base-Backbone interact. energy: 5.965 local terms energy: -76.238873 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -564.769752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.769752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769752 (E_RNA) where: Base-Base interactions energy: -403.586 where: short stacking energy: -158.014 Base-Backbone interact. energy: -0.016 local terms energy: -161.168136 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -48.907 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: 491 Temperature: 0.950000 Total energy: -566.656129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.656129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.656129 (E_RNA) where: Base-Base interactions energy: -394.380 where: short stacking energy: -153.273 Base-Backbone interact. energy: -0.372 local terms energy: -171.904403 where: bonds (distance) C4'-P energy: -30.187 bonds (distance) P-C4' energy: -32.823 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -48.200 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: 10 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -556.440285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.440285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.440285 (E_RNA) where: Base-Base interactions energy: -393.643 where: short stacking energy: -156.555 Base-Backbone interact. energy: -0.231 local terms energy: -162.565793 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -47.157 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: 491 Temperature: 1.050000 Total energy: -540.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.864709 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -152.101 Base-Backbone interact. energy: -0.050 local terms energy: -158.273781 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -46.116 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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -531.997035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.997035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.997035 (E_RNA) where: Base-Base interactions energy: -380.117 where: short stacking energy: -149.301 Base-Backbone interact. energy: -0.001 local terms energy: -151.879051 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -23.294 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -525.983661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.983661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.983661 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -149.277 Base-Backbone interact. energy: -0.078 local terms energy: -142.284140 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -457.914917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.914917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.914917 (E_RNA) where: Base-Base interactions energy: -329.604 where: short stacking energy: -123.849 Base-Backbone interact. energy: 0.064 local terms energy: -128.374569 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -35.559 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: 3 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -394.331776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331776 (E_RNA) where: Base-Base interactions energy: -267.172 where: short stacking energy: -94.421 Base-Backbone interact. energy: -0.109 local terms energy: -127.051375 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -130.983775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.983775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.983775 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -37.652 Base-Backbone interact. energy: -0.246 local terms energy: -80.289247 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -13.136 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -6.893 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: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -122.382893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.382893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.382893 (E_RNA) where: Base-Base interactions energy: -55.551 where: short stacking energy: -36.708 Base-Backbone interact. energy: 0.343 local terms energy: -67.175310 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: 9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -570.202204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.202204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.202204 (E_RNA) where: Base-Base interactions energy: -405.266 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.003 local terms energy: -164.933766 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -25.396 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: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -553.933370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933370 (E_RNA) where: Base-Base interactions energy: -401.894 where: short stacking energy: -157.366 Base-Backbone interact. energy: -0.001 local terms energy: -152.037867 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -22.699 tors. eta vs tors. theta energy: -46.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -568.670670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.670670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.670670 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -167.387 Base-Backbone interact. energy: -0.002 local terms energy: -162.877015 where: bonds (distance) C4'-P energy: -30.278 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.174 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -546.122959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.122959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.122959 (E_RNA) where: Base-Base interactions energy: -390.998 where: short stacking energy: -155.371 Base-Backbone interact. energy: -0.018 local terms energy: -155.107549 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -50.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -528.212639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.212639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.212639 (E_RNA) where: Base-Base interactions energy: -381.632 where: short stacking energy: -143.915 Base-Backbone interact. energy: -0.001 local terms energy: -147.118062 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -46.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -533.019074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.019074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.019074 (E_RNA) where: Base-Base interactions energy: -381.442 where: short stacking energy: -148.854 Base-Backbone interact. energy: -0.008 local terms energy: -151.568432 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -428.232969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.232969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.232969 (E_RNA) where: Base-Base interactions energy: -300.085 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.241 local terms energy: -127.906852 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -34.837 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: 8, replica: 3 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -405.998062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.998062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.998062 (E_RNA) where: Base-Base interactions energy: -279.440 where: short stacking energy: -100.858 Base-Backbone interact. energy: -0.266 local terms energy: -126.292374 where: bonds (distance) C4'-P energy: -24.375 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -28.246 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: 492 Temperature: 1.300000 Total energy: -170.702751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.702751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.702751 (E_RNA) where: Base-Base interactions energy: -83.342 where: short stacking energy: -52.105 Base-Backbone interact. energy: -0.055 local terms energy: -88.561363 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -14.937 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: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -142.368254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.368254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.368254 (E_RNA) where: Base-Base interactions energy: -58.402 where: short stacking energy: -53.588 Base-Backbone interact. energy: -0.726 local terms energy: -83.566436 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -31.171 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -569.966159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.966159 (E_RNA) where: Base-Base interactions energy: -406.396 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.212 local terms energy: -163.357999 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -554.320611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.320611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.320611 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -154.813 Base-Backbone interact. energy: -0.001 local terms energy: -159.018907 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -51.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -556.977628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.977628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.977628 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -157.709 Base-Backbone interact. energy: -0.003 local terms energy: -158.875020 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -549.623898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.623898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.623898 (E_RNA) where: Base-Base interactions energy: -392.951 where: short stacking energy: -150.661 Base-Backbone interact. energy: -0.001 local terms energy: -156.671374 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -28.936 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -532.561490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.561490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.561490 (E_RNA) where: Base-Base interactions energy: -387.027 where: short stacking energy: -151.001 Base-Backbone interact. energy: -0.012 local terms energy: -145.522900 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -531.476884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.476884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.476884 (E_RNA) where: Base-Base interactions energy: -380.894 where: short stacking energy: -150.519 Base-Backbone interact. energy: 1.898 local terms energy: -152.480725 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -48.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -438.985951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.985951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.985951 (E_RNA) where: Base-Base interactions energy: -321.709 where: short stacking energy: -120.959 Base-Backbone interact. energy: -0.229 local terms energy: -117.047845 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -27.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -390.667388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.667388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.667388 (E_RNA) where: Base-Base interactions energy: -291.146 where: short stacking energy: -110.579 Base-Backbone interact. energy: -0.366 local terms energy: -99.156057 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -243.131269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.131269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.131269 (E_RNA) where: Base-Base interactions energy: -151.226 where: short stacking energy: -64.873 Base-Backbone interact. energy: -0.156 local terms energy: -91.748360 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -134.818052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.818052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.818052 (E_RNA) where: Base-Base interactions energy: -45.619 where: short stacking energy: -36.550 Base-Backbone interact. energy: -1.084 local terms energy: -88.398169 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -31.040 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: 4.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -569.976076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.976076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.976076 (E_RNA) where: Base-Base interactions energy: -400.843 where: short stacking energy: -160.463 Base-Backbone interact. energy: -0.014 local terms energy: -169.118491 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.764 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -27.399 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: 2, replica: 2 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -550.025808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.025808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.025808 (E_RNA) where: Base-Base interactions energy: -392.900 where: short stacking energy: -152.179 Base-Backbone interact. energy: -0.002 local terms energy: -157.123744 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -546.636640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.636640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.636640 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -157.109 Base-Backbone interact. energy: -0.001 local terms energy: -152.395145 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.882 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: 1 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -537.632026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.632026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.632026 (E_RNA) where: Base-Base interactions energy: -386.380 where: short stacking energy: -143.477 Base-Backbone interact. energy: -0.549 local terms energy: -150.703310 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -44.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -539.407920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.407920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.407920 (E_RNA) where: Base-Base interactions energy: -382.122 where: short stacking energy: -144.120 Base-Backbone interact. energy: -0.100 local terms energy: -157.186174 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -47.537 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: 8 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -530.912156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.912156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.912156 (E_RNA) where: Base-Base interactions energy: -383.991 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.001 local terms energy: -146.919824 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -396.213481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.213481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.213481 (E_RNA) where: Base-Base interactions energy: -280.749 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.620 local terms energy: -114.844065 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -455.431448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.431448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.431448 (E_RNA) where: Base-Base interactions energy: -321.605 where: short stacking energy: -121.786 Base-Backbone interact. energy: -1.030 local terms energy: -132.797018 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -231.293350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.293350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.293350 (E_RNA) where: Base-Base interactions energy: -154.814 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.836 local terms energy: -75.643651 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: 0.425 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -121.480445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.480445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.480445 (E_RNA) where: Base-Base interactions energy: -43.209 where: short stacking energy: -39.320 Base-Backbone interact. energy: 1.540 local terms energy: -80.686263 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: 0.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -569.226060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.226060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.226060 (E_RNA) where: Base-Base interactions energy: -410.088 where: short stacking energy: -161.809 Base-Backbone interact. energy: -0.002 local terms energy: -159.135830 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -561.065186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.065186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.065186 (E_RNA) where: Base-Base interactions energy: -398.939 where: short stacking energy: -160.942 Base-Backbone interact. energy: -0.033 local terms energy: -162.092842 where: bonds (distance) C4'-P energy: -31.550 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.204 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -543.358883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.358883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.358883 (E_RNA) where: Base-Base interactions energy: -386.808 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.001 local terms energy: -156.549920 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -27.023 tors. eta vs tors. theta energy: -48.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -544.766608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.766608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.766608 (E_RNA) where: Base-Base interactions energy: -391.715 where: short stacking energy: -154.841 Base-Backbone interact. energy: -0.001 local terms energy: -153.051526 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -24.471 tors. eta vs tors. theta energy: -46.981 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: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -534.339313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.339313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339313 (E_RNA) where: Base-Base interactions energy: -377.216 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.118 local terms energy: -157.005361 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -35.785 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -47.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -523.227840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.227840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.227840 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -150.094 Base-Backbone interact. energy: -0.007 local terms energy: -143.343099 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -44.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -423.304089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.304089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.304089 (E_RNA) where: Base-Base interactions energy: -310.370 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.291 local terms energy: -112.991584 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -27.516 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -440.017284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.017284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.017284 (E_RNA) where: Base-Base interactions energy: -328.927 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.049 local terms energy: -111.333923 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -31.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -232.822824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.822824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.822824 (E_RNA) where: Base-Base interactions energy: -144.713 where: short stacking energy: -63.742 Base-Backbone interact. energy: -0.581 local terms energy: -87.528994 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -164.260827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.260827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.260827 (E_RNA) where: Base-Base interactions energy: -80.138 where: short stacking energy: -37.722 Base-Backbone interact. energy: -0.570 local terms energy: -83.552960 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: 1.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -570.367802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.367802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.367802 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -164.315 Base-Backbone interact. energy: -0.068 local terms energy: -162.902579 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -49.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -561.452159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.452159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452159 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -164.190 Base-Backbone interact. energy: -0.027 local terms energy: -159.769028 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -48.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -549.201838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.201838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.201838 (E_RNA) where: Base-Base interactions energy: -392.998 where: short stacking energy: -155.424 Base-Backbone interact. energy: -0.007 local terms energy: -156.196604 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -537.493529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.493529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.493529 (E_RNA) where: Base-Base interactions energy: -381.614 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.005 local terms energy: -155.875362 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -44.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -535.126080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.126080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.126080 (E_RNA) where: Base-Base interactions energy: -386.998 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.002 local terms energy: -148.126126 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -47.214 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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -528.718389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.718389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.718389 (E_RNA) where: Base-Base interactions energy: -386.441 where: short stacking energy: -156.272 Base-Backbone interact. energy: 0.086 local terms energy: -142.363834 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -31.748 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -47.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -462.513665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.513665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.513665 (E_RNA) where: Base-Base interactions energy: -335.106 where: short stacking energy: -137.640 Base-Backbone interact. energy: 0.085 local terms energy: -127.492633 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -418.856193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.856193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.856193 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -108.232 Base-Backbone interact. energy: 1.993 local terms energy: -118.729142 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -268.146765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.146765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.146765 (E_RNA) where: Base-Base interactions energy: -177.045 where: short stacking energy: -79.900 Base-Backbone interact. energy: 1.628 local terms energy: -92.730171 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -184.035751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.035751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035751 (E_RNA) where: Base-Base interactions energy: -93.210 where: short stacking energy: -35.525 Base-Backbone interact. energy: -0.246 local terms energy: -90.580166 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: 2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -569.013436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.013436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.013436 (E_RNA) where: Base-Base interactions energy: -398.945 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.015 local terms energy: -170.053411 where: bonds (distance) C4'-P energy: -30.723 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -36.577 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.069 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: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -558.619635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.619635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.619635 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.007 local terms energy: -158.054507 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -25.709 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -559.753305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.753305 (E_RNA) where: Base-Base interactions energy: -405.522 where: short stacking energy: -164.816 Base-Backbone interact. energy: -0.000 local terms energy: -154.231297 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -29.911 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -47.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -539.909400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.909400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.909400 (E_RNA) where: Base-Base interactions energy: -388.079 where: short stacking energy: -147.996 Base-Backbone interact. energy: -0.013 local terms energy: -151.816874 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -28.430 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -44.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -534.180378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.180378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.180378 (E_RNA) where: Base-Base interactions energy: -390.755 where: short stacking energy: -153.237 Base-Backbone interact. energy: -0.014 local terms energy: -143.411616 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -530.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.322810 (E_RNA) where: Base-Base interactions energy: -385.004 where: short stacking energy: -152.411 Base-Backbone interact. energy: -0.550 local terms energy: -145.726940 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -43.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -463.277487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.277487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.277487 (E_RNA) where: Base-Base interactions energy: -332.385 where: short stacking energy: -127.736 Base-Backbone interact. energy: -1.574 local terms energy: -129.593693 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -413.025556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.025556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.025556 (E_RNA) where: Base-Base interactions energy: -301.694 where: short stacking energy: -112.451 Base-Backbone interact. energy: 0.336 local terms energy: -111.666985 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -25.951 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: 497 Temperature: 1.300000 Total energy: -251.111505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.111505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.111505 (E_RNA) where: Base-Base interactions energy: -149.447 where: short stacking energy: -72.034 Base-Backbone interact. energy: -1.861 local terms energy: -99.803192 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -11.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -169.553511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.553511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.553511 (E_RNA) where: Base-Base interactions energy: -102.629 where: short stacking energy: -39.298 Base-Backbone interact. energy: 0.949 local terms energy: -68.292563 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -567.075197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.075197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.075197 (E_RNA) where: Base-Base interactions energy: -401.987 where: short stacking energy: -162.663 Base-Backbone interact. energy: -0.001 local terms energy: -165.087268 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -35.611 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -52.219 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: 10 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -559.215703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.215703 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -151.515 Base-Backbone interact. energy: -0.054 local terms energy: -160.548785 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -46.010 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: 498 Temperature: 1.000000 Total energy: -542.361218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.361218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.361218 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -157.438 Base-Backbone interact. energy: -0.034 local terms energy: -157.010569 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -30.966 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -539.261621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.261621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.261621 (E_RNA) where: Base-Base interactions energy: -379.941 where: short stacking energy: -147.150 Base-Backbone interact. energy: -0.863 local terms energy: -158.457211 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -46.440 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: 5, replica: 1 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -542.759314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.759314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.759314 (E_RNA) where: Base-Base interactions energy: -390.086 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.213 local terms energy: -153.878314 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -527.720867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.720867 (E_RNA) where: Base-Base interactions energy: -378.602 where: short stacking energy: -146.888 Base-Backbone interact. energy: -0.001 local terms energy: -149.117883 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -45.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -453.052364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.052364 (E_RNA) where: Base-Base interactions energy: -328.342 where: short stacking energy: -137.240 Base-Backbone interact. energy: -0.671 local terms energy: -124.039776 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -374.372980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372980 (E_RNA) where: Base-Base interactions energy: -268.242 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.648 local terms energy: -105.483048 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.220 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -249.189319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189319 (E_RNA) where: Base-Base interactions energy: -148.210 where: short stacking energy: -69.153 Base-Backbone interact. energy: -0.247 local terms energy: -100.732566 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -143.677041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.677041 (E_RNA) where: Base-Base interactions energy: -64.385 where: short stacking energy: -35.400 Base-Backbone interact. energy: 0.429 local terms energy: -81.217392 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: 3.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -584.683547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.683547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.683547 (E_RNA) where: Base-Base interactions energy: -418.970 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.009 local terms energy: -165.703995 where: bonds (distance) C4'-P energy: -25.860 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -48.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -552.494038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.494038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494038 (E_RNA) where: Base-Base interactions energy: -388.389 where: short stacking energy: -149.860 Base-Backbone interact. energy: -0.006 local terms energy: -164.098897 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -31.485 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -544.731484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.731484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.731484 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -152.625 Base-Backbone interact. energy: -0.007 local terms energy: -152.814457 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -47.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -549.266793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.266793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.266793 (E_RNA) where: Base-Base interactions energy: -395.002 where: short stacking energy: -156.782 Base-Backbone interact. energy: -0.010 local terms energy: -154.255359 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -527.005342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.005342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.005342 (E_RNA) where: Base-Base interactions energy: -378.459 where: short stacking energy: -147.107 Base-Backbone interact. energy: -0.000 local terms energy: -148.735451 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -28.565 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -45.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -534.975017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.975017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.975017 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.001 local terms energy: -150.128082 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -447.807749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.807749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.807749 (E_RNA) where: Base-Base interactions energy: -318.903 where: short stacking energy: -122.339 Base-Backbone interact. energy: -0.290 local terms energy: -128.614681 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -34.080 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: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -355.958722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.958722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.958722 (E_RNA) where: Base-Base interactions energy: -243.534 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.212 local terms energy: -114.975797 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -256.985139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.985139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.985139 (E_RNA) where: Base-Base interactions energy: -161.452 where: short stacking energy: -71.690 Base-Backbone interact. energy: -0.086 local terms energy: -95.446623 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -120.440791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.440791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.440791 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -30.648 Base-Backbone interact. energy: 0.920 local terms energy: -82.520947 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: 7.150 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: 1, replica: 10 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -564.610786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.610786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.610786 (E_RNA) where: Base-Base interactions energy: -405.355 where: short stacking energy: -155.419 Base-Backbone interact. energy: -0.123 local terms energy: -159.132505 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -567.247819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.247819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.247819 (E_RNA) where: Base-Base interactions energy: -410.024 where: short stacking energy: -162.276 Base-Backbone interact. energy: -0.295 local terms energy: -156.928140 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -542.739439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.739439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.739439 (E_RNA) where: Base-Base interactions energy: -374.931 where: short stacking energy: -144.614 Base-Backbone interact. energy: -0.003 local terms energy: -167.805102 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -544.972941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.972941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.972941 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -150.504 Base-Backbone interact. energy: -0.269 local terms energy: -154.024439 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -47.199 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -534.148298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148298 (E_RNA) where: Base-Base interactions energy: -394.106 where: short stacking energy: -156.949 Base-Backbone interact. energy: -0.010 local terms energy: -140.909423 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -47.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -522.567993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.567993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.567993 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -149.558 Base-Backbone interact. energy: -0.004 local terms energy: -139.411731 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -451.306839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.306839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.306839 (E_RNA) where: Base-Base interactions energy: -323.886 where: short stacking energy: -117.806 Base-Backbone interact. energy: -1.105 local terms energy: -126.316430 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -29.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -378.164149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.164149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.164149 (E_RNA) where: Base-Base interactions energy: -275.096 where: short stacking energy: -95.235 Base-Backbone interact. energy: 2.966 local terms energy: -106.034337 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -261.029489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.029489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.029489 (E_RNA) where: Base-Base interactions energy: -157.443 where: short stacking energy: -71.364 Base-Backbone interact. energy: 1.282 local terms energy: -104.869047 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -132.066759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.066759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.066759 (E_RNA) where: Base-Base interactions energy: -66.298 where: short stacking energy: -28.695 Base-Backbone interact. energy: -1.229 local terms energy: -64.539762 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: 8.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -566.147568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.147568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.147568 (E_RNA) where: Base-Base interactions energy: -402.382 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.021 local terms energy: -163.744579 where: bonds (distance) C4'-P energy: -26.914 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -565.837644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.837644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.837644 (E_RNA) where: Base-Base interactions energy: -406.316 where: short stacking energy: -159.860 Base-Backbone interact. energy: -0.000 local terms energy: -159.521156 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -557.613585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.613585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.613585 (E_RNA) where: Base-Base interactions energy: -395.665 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.014 local terms energy: -161.934496 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -32.285 flat angles P-C4'-P energy: -26.341 tors. eta vs tors. theta energy: -45.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -540.417636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.417636 (E_RNA) where: Base-Base interactions energy: -391.008 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.001 local terms energy: -149.408417 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -44.756 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: 8 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -547.403212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.403212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.403212 (E_RNA) where: Base-Base interactions energy: -396.122 where: short stacking energy: -151.963 Base-Backbone interact. energy: -0.002 local terms energy: -151.279358 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -49.196 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -531.316529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.316529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.316529 (E_RNA) where: Base-Base interactions energy: -385.921 where: short stacking energy: -150.595 Base-Backbone interact. energy: -0.001 local terms energy: -145.393717 where: bonds (distance) C4'-P energy: -25.854 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -454.262324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.262324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.262324 (E_RNA) where: Base-Base interactions energy: -316.146 where: short stacking energy: -128.439 Base-Backbone interact. energy: -0.171 local terms energy: -137.945316 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -30.589 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -39.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -373.502596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.502596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.502596 (E_RNA) where: Base-Base interactions energy: -264.364 where: short stacking energy: -99.884 Base-Backbone interact. energy: -0.030 local terms energy: -109.789041 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -18.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -306.849238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.849238 (E_RNA) where: Base-Base interactions energy: -194.809 where: short stacking energy: -86.006 Base-Backbone interact. energy: 0.481 local terms energy: -112.521355 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -23.490 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -20.391 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: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -141.642637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.642637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.642637 (E_RNA) where: Base-Base interactions energy: -60.944 where: short stacking energy: -34.149 Base-Backbone interact. energy: 4.089 local terms energy: -85.043658 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: 4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17374877 moves confirmed later: 18580486 all moves confirmed: 35955363 percent of confirmed moves: 4.494420 current total energy: -520.805785 recalc. total energy: -520.805785 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22419927 moves confirmed later: 25102395 all moves confirmed: 47522322 percent of confirmed moves: 5.940290 current total energy: -511.121945 recalc. total energy: -511.121945 replica 2 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 26309578 moves confirmed later: 30110634 all moves confirmed: 56420212 percent of confirmed moves: 7.052526 current total energy: -515.182947 recalc. total energy: -515.182947 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 20448879 moves confirmed later: 22478250 all moves confirmed: 42927129 percent of confirmed moves: 5.365891 current total energy: -505.613428 recalc. total energy: -505.613428 replica 8 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 25266796 moves confirmed later: 28758644 all moves confirmed: 54025440 percent of confirmed moves: 6.753180 current total energy: -485.999945 recalc. total energy: -485.999945 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 30196549 moves confirmed later: 35100197 all moves confirmed: 65296746 percent of confirmed moves: 8.162093 current total energy: -451.706413 recalc. total energy: -451.706413 replica 5 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17475803 moves confirmed later: 18669120 all moves confirmed: 36144923 percent of confirmed moves: 4.518115 current total energy: -341.424970 recalc. total energy: -341.424970 replica 3 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 21458282 moves confirmed later: 23841595 all moves confirmed: 45299877 percent of confirmed moves: 5.662485 current total energy: -338.524747 recalc. total energy: -338.524747 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 47727555 moves confirmed later: 57807789 all moves confirmed: 105535344 percent of confirmed moves: 13.191918 current total energy: -277.153819 recalc. total energy: -277.153819 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 26577342 moves confirmed later: 30361626 all moves confirmed: 56938968 percent of confirmed moves: 7.117371 current total energy: -63.345225 recalc. total energy: -63.345225 out arg RESULTS//1/SiRNA_doublehelix-36318df1_01 Time of doing 8000000 iterations: 4895.809 seconds